4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid

C13H10N2O4 — CID 1087199

IUPAC4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O4/c16-13(17)10-3-5-12(6-4-10)14-8-1-2-11(14)7-9-15(18)19/h1-9H,(H,16,17)/b9-7+
InChIKeyWOGIPWKJELMGPG-VQHVLOKHSA-N
MW258.23 g/mol
LogP2.42
Rot. Bonds4

About 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid

4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid (PubChem CID 1087199) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
PubChem CID1087199
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O4/c16-13(17)10-3-5-12(6-4-10)14-8-1-2-11(14)7-9-15(18)19/h1-9H,(H,16,17)/b9-7+
InChIKeyWOGIPWKJELMGPG-VQHVLOKHSA-N
XLogP2.42
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
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

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
6-Phenylnicotinic acid
CID 120118
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
4-(1H-Pyrrol-1-yl)benzoic acid
CID 2737256
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid
CID 776845
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
3-(Pyridin-2-yl)benzoic acid
CID 5152592
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
4-(1H-pyrazol-1-yl)benzoic acid
CID 736527
4-[2-(2,2-Dicyanoethenyl)pyrrol-1-yl]benzoic acid
CID 1090479
1-(2-Carboxyphenyl)pyrrole-2-carboxylic acid
CID 2741134
3-{2-[(hydroxyimino)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 9556945

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid (CID 1087199) is 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is WOGIPWKJELMGPG-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(17)10-3-5-12(6-4-10)14-8-1-2-11(14)7-9-15(18)19/h1-9H,(H,16,17)/b9-7+.
What are the key properties of 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 258.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1087199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).