sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite

C53H68ClN10NaO22 — CID 172933012

IUPACsodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite
SMILESC=CCC(=O)O.C=O.CCN(CC)C(=O)COC(=O)CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.CCN(CC)CC.NO.O=C(O)CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(/C=N/O)c1.[Na+].[O-]Cl
InChIInChI=1S/C17H21N3O6.C11H10N2O5.C7H6N2O3.C7H5NO3.C6H15N.C4H6O2.CH2O.ClO.H3NO.Na/c1-3-19(4-2)16(21)11-25-17(22)10-14-9-15(18-26-14)12-6-5-7-13(8-12)20(23)24;14-11(15)6-9-5-10(12-18-9)7-2-1-3-8(4-7)13(16)17;10-8-5-6-2-1-3-7(4-6)9(11)12;9-5-6-2-1-3-7(4-6)8(10)11;1-4-7(5-2)6-3;1-2-3-4(5)6;3*1-2;/h5-8,14H,3-4,9-11H2,1-2H3;1-4,9H,5-6H2,(H,14,15);1-5,10H;1-5H;4-6H2,1-3H3;2H,1,3H2,(H,5,6);1H2;;2H,1H2;/q;;;;;;;-1;;+1/b;;8-5+;;;;;;;
InChIKeyCXZNFXMRDYANPN-GSIWQXTISA-N
MW1255.62 g/mol
LogP3.91
Rot. Bonds21

About sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite

sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite (PubChem CID 172933012) has the molecular formula C53H68ClN10NaO22 and a molecular weight of 1255.62 g/mol. Its IUPAC name is sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite.

Molecular Properties

Compound Namesodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite
PubChem CID172933012
Molecular FormulaC53H68ClN10NaO22
Molecular Weight1255.62 g/mol
Exact Mass1254.41
IUPAC Namesodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite
SMILESC=CCC(=O)O.C=O.CCN(CC)C(=O)COC(=O)CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.CCN(CC)CC.NO.O=C(O)CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(/C=N/O)c1.[Na+].[O-]Cl
InChIInChI=1S/C17H21N3O6.C11H10N2O5.C7H6N2O3.C7H5NO3.C6H15N.C4H6O2.CH2O.ClO.H3NO.Na/c1-3-19(4-2)16(21)11-25-17(22)10-14-9-15(18-26-14)12-6-5-7-13(8-12)20(23)24;14-11(15)6-9-5-10(12-18-9)7-2-1-3-8(4-7)13(16)17;10-8-5-6-2-1-3-7(4-6)9(11)12;9-5-6-2-1-3-7(4-6)8(10)11;1-4-7(5-2)6-3;1-2-3-4(5)6;3*1-2;/h5-8,14H,3-4,9-11H2,1-2H3;1-4,9H,5-6H2,(H,14,15);1-5,10H;1-5H;4-6H2,1-3H3;2H,1,3H2,(H,5,6);1H2;;2H,1H2;/q;;;;;;;-1;;+1/b;;8-5+;;;;;;;
InChIKeyCXZNFXMRDYANPN-GSIWQXTISA-N
XLogP3.91
TPSA476.23 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.62
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite with MolForge

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Related Compounds

4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid
CID 150101350
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420
2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 154483445
4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
CID 18753375
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 24712066
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid
CID 25102773
ethyl 4-[ethyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-4-oxobutanoate
CID 42790278
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
4-formylbenzoic acid;3-nitrobenzaldehyde
CID 87574324
N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
CID 24747815
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
benzoic acid;3-nitrobenzaldehyde
CID 174639246

Frequently Asked Questions

What is the IUPAC name of sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite?
The IUPAC name of sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite (CID 172933012) is sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite.
What is the SMILES notation for sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite?
The canonical SMILES for sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite is C=CCC(=O)O.C=O.CCN(CC)C(=O)COC(=O)CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.CCN(CC)CC.NO.O=C(O)CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(/C=N/O)c1.[Na+].[O-]Cl.
What is the InChIKey of sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite?
The InChIKey is CXZNFXMRDYANPN-GSIWQXTISA-N. The full InChI is InChI=1S/C17H21N3O6.C11H10N2O5.C7H6N2O3.C7H5NO3.C6H15N.C4H6O2.CH2O.ClO.H3NO.Na/c1-3-19(4-2)16(21)11-25-17(22)10-14-9-15(18-26-14)12-6-5-7-13(8-12)20(23)24;14-11(15)6-9-5-10(12-18-9)7-2-1-3-8(4-7)13(16)17;10-8-5-6-2-1-3-7(4-6)9(11)12;9-5-6-2-1-3-7(4-6)8(10)11;1-4-7(5-2)6-3;1-2-3-4(5)6;3*1-2;/h5-8,14H,3-4,9-11H2,1-2H3;1-4,9H,5-6H2,(H,14,15);1-5,10H;1-5H;4-6H2,1-3H3;2H,1,3H2,(H,5,6);1H2;;2H,1H2;/q;;;;;;;-1;;+1/b;;8-5+;;;;;;;.
What are the key properties of sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite?
sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite has a molecular weight of 1255.62 g/mol, XLogP of 3.91, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;but-3-enoic acid;[2-(diethylamino)-2-oxoethyl] 2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate;N,N-diethylethanamine;formaldehyde;hydroxylamine;3-nitrobenzaldehyde;2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine;hypochlorite is sourced from PubChem (CID 172933012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).