1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid

C13H12N2O4 — CID 61293133

IUPAC1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESCc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C13H12N2O4/c1-9-3-2-4-10(5-9)7-14-8-11(15(18)19)6-12(14)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyMQDNZPXWKQLGLS-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.45
Rot. Bonds4

About 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid

1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 61293133) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID61293133
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESCc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C13H12N2O4/c1-9-3-2-4-10(5-9)7-14-8-11(15(18)19)6-12(14)13(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyMQDNZPXWKQLGLS-UHFFFAOYSA-N
XLogP2.45
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid (CID 61293133) is 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid is Cc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is MQDNZPXWKQLGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9-3-2-4-10(5-9)7-14-8-11(15(18)19)6-12(14)13(16)17/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 61293133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).