2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid

C15H14N2O4 — CID 126209341

IUPAC2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C\[N+](=O)[O-])c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C15H14N2O4/c1-10-9-12(7-8-16(20)21)11(2)17(10)14-6-4-3-5-13(14)15(18)19/h3-9H,1-2H3,(H,18,19)/b8-7-
InChIKeyUPDXVEXZXJJWOZ-FPLPWBNLSA-N
MW286.29 g/mol
LogP3.04
Rot. Bonds4

About 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid

2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid (PubChem CID 126209341) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
PubChem CID126209341
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C\[N+](=O)[O-])c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C15H14N2O4/c1-10-9-12(7-8-16(20)21)11(2)17(10)14-6-4-3-5-13(14)15(18)19/h3-9H,1-2H3,(H,18,19)/b8-7-
InChIKeyUPDXVEXZXJJWOZ-FPLPWBNLSA-N
XLogP3.04
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
CID 1494210
1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
CID 126012858
2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 4655346
2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126209131
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine
CID 879890
2-[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126205593
1-[2-(3,3-dimethylbut-1-enyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123883
2-[2,5-dimethyl-3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126208587
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477
(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769598
2-[3-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126212890
2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1277701

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid (CID 126209341) is 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=C\[N+](=O)[O-])c(C)n1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is UPDXVEXZXJJWOZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-9-12(7-8-16(20)21)11(2)17(10)14-6-4-3-5-13(14)15(18)19/h3-9H,1-2H3,(H,18,19)/b8-7-.
What are the key properties of 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126209341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).