4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid

C16H18N2O4 — CID 67487616

IUPAC4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N2O4/c1-11(2)6-13-8-15(16(19)20)17(10-13)9-12-4-3-5-14(7-12)18(21)22/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,19,20)
InChIKeyCUHDQNNUPXDSOW-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.34
Rot. Bonds6

About 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid

4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 67487616) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID67487616
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N2O4/c1-11(2)6-13-8-15(16(19)20)17(10-13)9-12-4-3-5-14(7-12)18(21)22/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,19,20)
InChIKeyCUHDQNNUPXDSOW-UHFFFAOYSA-N
XLogP3.34
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.34
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-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942893
N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79102455
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
CID 22310932
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 66403858

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid (CID 67487616) is 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid is CC(C)Cc1cc(C(=O)O)n(Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is CUHDQNNUPXDSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(2)6-13-8-15(16(19)20)17(10-13)9-12-4-3-5-14(7-12)18(21)22/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,19,20).
What are the key properties of 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid?
4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67487616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).