2-[[(Z)-2-nitroethenyl]amino]benzoic acid

C9H8N2O4 — CID 5290686

IUPAC2-[[(Z)-2-nitroethenyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1N/C=C\[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-6,10H,(H,12,13)/b6-5-
InChIKeyYWPFGPVRLBUCRW-WAYWQWQTSA-N
MW208.17 g/mol
LogP1.54
Rot. Bonds4

About 2-[[(Z)-2-nitroethenyl]amino]benzoic acid

2-[[(Z)-2-nitroethenyl]amino]benzoic acid (PubChem CID 5290686) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2-[[(Z)-2-nitroethenyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-nitroethenyl]amino]benzoic acid
PubChem CID5290686
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name2-[[(Z)-2-nitroethenyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1N/C=C\[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-6,10H,(H,12,13)/b6-5-
InChIKeyYWPFGPVRLBUCRW-WAYWQWQTSA-N
XLogP1.54
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid
CID 126666656
2-(2-phenylethenylamino)benzoic acid
CID 69497392
(2-chlorophenyl)-[5-methyl-2-[[(E)-2-nitroethenyl]amino]phenyl]methanone
CID 15035196
3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid
CID 90241955
2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid
CID 3152518
CID 66717184
CID 66717184
(2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone
CID 19787176
2-hydrazinylbenzoic acid;hydron;chloride
CID 51064113
benzene;2-nitrobenzoic acid
CID 19891435
1-carboxy-2-(sulfinatoamino)benzene
CID 22718755
sodium;2-anilinobenzoic acid;formate
CID 174516679
CID 170843062
CID 170843062

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-nitroethenyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-2-nitroethenyl]amino]benzoic acid (CID 5290686) is 2-[[(Z)-2-nitroethenyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-2-nitroethenyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-2-nitroethenyl]amino]benzoic acid is O=C(O)c1ccccc1N/C=C\[N+](=O)[O-].
What is the InChIKey of 2-[[(Z)-2-nitroethenyl]amino]benzoic acid?
The InChIKey is YWPFGPVRLBUCRW-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-6,10H,(H,12,13)/b6-5-.
What are the key properties of 2-[[(Z)-2-nitroethenyl]amino]benzoic acid?
2-[[(Z)-2-nitroethenyl]amino]benzoic acid has a molecular weight of 208.17 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-nitroethenyl]amino]benzoic acid is sourced from PubChem (CID 5290686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).