1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid

C14H14N2O4 — CID 61481801

IUPAC1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESCc1ccc(C)c(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C14H14N2O4/c1-9-3-4-10(2)11(5-9)7-15-8-12(16(19)20)6-13(15)14(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyHKSJBNYTUBYFKZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.76
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 61481801) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID61481801
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESCc1ccc(C)c(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C14H14N2O4/c1-9-3-4-10(2)11(5-9)7-15-8-12(16(19)20)6-13(15)14(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyHKSJBNYTUBYFKZ-UHFFFAOYSA-N
XLogP2.76
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.76
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

1-[(2-methoxy-5-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 62160472
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292950
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
CID 63738088
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 107118631
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 99825240
1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 66153570
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103344

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid (CID 61481801) is 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid is Cc1ccc(C)c(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is HKSJBNYTUBYFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-3-4-10(2)11(5-9)7-15-8-12(16(19)20)6-13(15)14(17)18/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 61481801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).