ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate

C19H19N5O10 — CID 171776113

IUPACethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(N/N=C(/C)c2ccc(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O10/c1-4-33-19(25)10-34-18-8-13(14(22(26)27)9-16(18)24(30)31)21-20-11(2)12-5-6-17(32-3)15(7-12)23(28)29/h5-9,21H,4,10H2,1-3H3/b20-11-
InChIKeyGMIHASXBFXCXAZ-JAIQZWGSSA-N
MW477.39 g/mol
LogP3.20
Rot. Bonds11

About ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate

ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate (PubChem CID 171776113) has the molecular formula C19H19N5O10 and a molecular weight of 477.39 g/mol. Its IUPAC name is ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate
PubChem CID171776113
Molecular FormulaC19H19N5O10
Molecular Weight477.39 g/mol
Exact Mass477.11
IUPAC Nameethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate
SMILESCCOC(=O)COc1cc(N/N=C(/C)c2ccc(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O10/c1-4-33-19(25)10-34-18-8-13(14(22(26)27)9-16(18)24(30)31)21-20-11(2)12-5-6-17(32-3)15(7-12)23(28)29/h5-9,21H,4,10H2,1-3H3/b20-11-
InChIKeyGMIHASXBFXCXAZ-JAIQZWGSSA-N
XLogP3.20
TPSA198.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(ethylamino)-3-nitrobenzamide
CID 29225122
N-[(E)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-(3-methylphenoxy)acetamide
CID 5448416
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584
N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126338124
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-[(Z)-1-(4-ethoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126156130
N-[(E)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5335115
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694
2-hydroxy-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,2-diphenylacetamide
CID 1113261
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
CID 5170786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate?
The IUPAC name of ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate (CID 171776113) is ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate is CCOC(=O)COc1cc(N/N=C(/C)c2ccc(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate?
The InChIKey is GMIHASXBFXCXAZ-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H19N5O10/c1-4-33-19(25)10-34-18-8-13(14(22(26)27)9-16(18)24(30)31)21-20-11(2)12-5-6-17(32-3)15(7-12)23(28)29/h5-9,21H,4,10H2,1-3H3/b20-11-.
What are the key properties of ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate?
ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate has a molecular weight of 477.39 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2Z)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinyl]-2,4-dinitrophenoxy]acetate is sourced from PubChem (CID 171776113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).