5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid

C14H14N2O4 — CID 103145659

IUPAC5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C(=O)O)n1C
InChIInChI=1S/C14H14N2O4/c1-8-7-13(16(19)20)9(2)6-10(8)11-4-5-12(14(17)18)15(11)3/h4-7H,1-3H3,(H,17,18)
InChIKeyPMZHMWVKVSBHAT-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.92
Rot. Bonds3

About 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid

5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 103145659) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID103145659
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C(=O)O)n1C
InChIInChI=1S/C14H14N2O4/c1-8-7-13(16(19)20)9(2)6-10(8)11-4-5-12(14(17)18)15(11)3/h4-7H,1-3H3,(H,17,18)
InChIKeyPMZHMWVKVSBHAT-UHFFFAOYSA-N
XLogP2.92
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.92
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

5-(2,4-dimethylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 43671773
1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]ethanol
CID 103145667
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
5-methyl-2,4-dinitrobenzoate
CID 3671899
5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 79760185
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
1-methyl-5-(2-propan-2-ylphenyl)pyrrole-2-carboxylic acid
CID 43671705
2-(2,4-dimethyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 119002363
1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid
CID 172758836
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid
CID 69378829
5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 82866022

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid (CID 103145659) is 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid is Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C(=O)O)n1C.
What is the InChIKey of 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is PMZHMWVKVSBHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-7-13(16(19)20)9(2)6-10(8)11-4-5-12(14(17)18)15(11)3/h4-7H,1-3H3,(H,17,18).
What are the key properties of 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid?
5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 103145659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).