4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid

C16H15NO4 — CID 18363416

IUPAC4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESCc1ccccc1Cn1ccc(C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C16H15NO4/c1-11-4-2-3-5-12(11)9-17-7-6-13(10-17)14(18)8-15(19)16(20)21/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyQPWANOKCYOHLLB-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.07
Rot. Bonds6

About 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid

4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 18363416) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
PubChem CID18363416
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESCc1ccccc1Cn1ccc(C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C16H15NO4/c1-11-4-2-3-5-12(11)9-17-7-6-13(10-17)14(18)8-15(19)16(20)21/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyQPWANOKCYOHLLB-UHFFFAOYSA-N
XLogP2.07
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103344
1-(naphthalen-1-ylmethyl)pyrrole-3-carboxylic acid
CID 79103868
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
2-(2-methylphenyl)acetic acid
CID 67440217
cyclopropyl-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]methanone
CID 79097570
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 105372607
(1-benzylpyrrol-3-yl)-phenylmethanone
CID 134907398
4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363461
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
2-[4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500485
1,2-bis(2-methylphenyl)ethanone
CID 11345119

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid (CID 18363416) is 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid is Cc1ccccc1Cn1ccc(C(=O)CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is QPWANOKCYOHLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-4-2-3-5-12(11)9-17-7-6-13(10-17)14(18)8-15(19)16(20)21/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18363416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).