1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid

C14H12N2O6 — CID 172758836

IUPAC1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid
SMILESCOC(=O)c1cc(C)c(-n2cccc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O6/c1-8-6-9(14(19)22-2)7-11(16(20)21)12(8)15-5-3-4-10(15)13(17)18/h3-7H,1-2H3,(H,17,18)
InChIKeyLKCVMPRDLKOGGF-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.18
Rot. Bonds4

About 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid

1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid (PubChem CID 172758836) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid
PubChem CID172758836
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid
SMILESCOC(=O)c1cc(C)c(-n2cccc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O6/c1-8-6-9(14(19)22-2)7-11(16(20)21)12(8)15-5-3-4-10(15)13(17)18/h3-7H,1-2H3,(H,17,18)
InChIKeyLKCVMPRDLKOGGF-UHFFFAOYSA-N
XLogP2.18
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid (CID 172758836) is 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid is COC(=O)c1cc(C)c(-n2cccc2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid?
The InChIKey is LKCVMPRDLKOGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-8-6-9(14(19)22-2)7-11(16(20)21)12(8)15-5-3-4-10(15)13(17)18/h3-7H,1-2H3,(H,17,18).
What are the key properties of 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid?
1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid has a molecular weight of 304.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycarbonyl-2-methyl-6-nitrophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 172758836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).