4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

C13H11ClN2O4 — CID 154182587

IUPAC4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C)c(-c2cccc(Cl)c2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-6-10(11(13(17)18)7(2)15-6)8-4-3-5-9(14)12(8)16(19)20/h3-5,15H,1-2H3,(H,17,18)
InChIKeyXUOAOERHMTZOSN-UHFFFAOYSA-N
MW294.69 g/mol
LogP3.56
Rot. Bonds3

About 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 154182587) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID154182587
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C)c(-c2cccc(Cl)c2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-6-10(11(13(17)18)7(2)15-6)8-4-3-5-9(14)12(8)16(19)20/h3-5,15H,1-2H3,(H,17,18)
InChIKeyXUOAOERHMTZOSN-UHFFFAOYSA-N
XLogP3.56
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chloro-2-nitrophenyl)-5-ethoxycarbonyl-2-methyl-1H-pyrrole-3-carboxylic acid
CID 157316589
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;formamide
CID 173034791
2-chloro-6-nitrobenzoic acid
CID 170923318
4-(3-chloro-2-nitrophenyl)phenol
CID 71044316
3-(3-chloro-2-nitrophenyl)-1H-pyrrole
CID 11436010
3-(3-chloro-2-nitrophenyl)phenol
CID 20816503
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
1-(3-chloro-2-nitrophenyl)-2,3-difluorobenzene
CID 67429755
1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid
CID 87862178
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid (CID 154182587) is 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C)c(-c2cccc(Cl)c2[N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is XUOAOERHMTZOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-6-10(11(13(17)18)7(2)15-6)8-4-3-5-9(14)12(8)16(19)20/h3-5,15H,1-2H3,(H,17,18).
What are the key properties of 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid?
4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 154182587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).