sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride

C11H13Cl2N2NaO5 — CID 174959839

IUPACsodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.[H-].[Na+]
InChIInChI=1S/C11H12Cl2N2O5.Na.H/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;;/h1-4,8-10,16-17H,5H2,(H,14,18);;/q;+1;-1
InChIKeyOKGJKHSNJBDMTQ-UHFFFAOYSA-N
MW347.13 g/mol
LogP-1.97
Rot. Bonds6

About sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride

sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride (PubChem CID 174959839) has the molecular formula C11H13Cl2N2NaO5 and a molecular weight of 347.13 g/mol. Its IUPAC name is sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride.

Molecular Properties

Compound Namesodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
PubChem CID174959839
Molecular FormulaC11H13Cl2N2NaO5
Molecular Weight347.13 g/mol
Exact Mass346.01
IUPAC Namesodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.[H-].[Na+]
InChIInChI=1S/C11H12Cl2N2O5.Na.H/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;;/h1-4,8-10,16-17H,5H2,(H,14,18);;/q;+1;-1
InChIKeyOKGJKHSNJBDMTQ-UHFFFAOYSA-N
XLogP-1.97
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
aniline;cobalt;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;platinum
CID 175608739
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87590162
2,2-dichloro-N-[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 159241506
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene
CID 70286435
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67938179

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride?
The IUPAC name of sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride (CID 174959839) is sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride.
What is the SMILES notation for sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride?
The canonical SMILES for sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride is O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.[H-].[Na+].
What is the InChIKey of sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride?
The InChIKey is OKGJKHSNJBDMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O5.Na.H/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;;/h1-4,8-10,16-17H,5H2,(H,14,18);;/q;+1;-1.
What are the key properties of sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride?
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride has a molecular weight of 347.13 g/mol, XLogP of -1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride is sourced from PubChem (CID 174959839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).