[2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid

C10H7N5O5 — CID 91466132

IUPAC[2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid
SMILESN#CC(/N=N/c1cccc([N+](=O)[O-])c1)C(=O)NC(=O)O
InChIInChI=1S/C10H7N5O5/c11-5-8(9(16)12-10(17)18)14-13-6-2-1-3-7(4-6)15(19)20/h1-4,8H,(H,12,16)(H,17,18)/b14-13+
InChIKeyHHPKBGFOXIYWLX-BUHFOSPRSA-N
MW277.20 g/mol
LogP1.36
Rot. Bonds4

About [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid

[2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid (PubChem CID 91466132) has the molecular formula C10H7N5O5 and a molecular weight of 277.20 g/mol. Its IUPAC name is [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid.

Molecular Properties

Compound Name[2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid
PubChem CID91466132
Molecular FormulaC10H7N5O5
Molecular Weight277.20 g/mol
Exact Mass277.04
IUPAC Name[2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid
SMILESN#CC(/N=N/c1cccc([N+](=O)[O-])c1)C(=O)NC(=O)O
InChIInChI=1S/C10H7N5O5/c11-5-8(9(16)12-10(17)18)14-13-6-2-1-3-7(4-6)15(19)20/h1-4,8H,(H,12,16)(H,17,18)/b14-13+
InChIKeyHHPKBGFOXIYWLX-BUHFOSPRSA-N
XLogP1.36
TPSA158.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

bis(3-nitrophenyl)diazene
CID 10858607
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
2-cyano-N-(3-nitrophenyl)-2-phenylacetamide
CID 62877185
[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid
CID 175514335
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone
CID 124527897
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328739
2-(3-nitrophenyl)guanidine
CID 15667866
2-[(4-nitrophenyl)diazenyl]propanoic acid
CID 91000303
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328738

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid?
The IUPAC name of [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid (CID 91466132) is [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid.
What is the SMILES notation for [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid?
The canonical SMILES for [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid is N#CC(/N=N/c1cccc([N+](=O)[O-])c1)C(=O)NC(=O)O.
What is the InChIKey of [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid?
The InChIKey is HHPKBGFOXIYWLX-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H7N5O5/c11-5-8(9(16)12-10(17)18)14-13-6-2-1-3-7(4-6)15(19)20/h1-4,8H,(H,12,16)(H,17,18)/b14-13+.
What are the key properties of [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid?
[2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid has a molecular weight of 277.20 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[(3-nitrophenyl)diazenyl]acetyl]carbamic acid is sourced from PubChem (CID 91466132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).