4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid

C15H19NO4 — CID 510804

IUPAC4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccn1CC1CCCCC1
InChIInChI=1S/C15H19NO4/c17-13(9-14(18)15(19)20)12-7-4-8-16(12)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)
InChIKeySOBIHADDYJIHSC-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.29
Rot. Bonds6

About 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid

4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid (PubChem CID 510804) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid
PubChem CID510804
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccn1CC1CCCCC1
InChIInChI=1S/C15H19NO4/c17-13(9-14(18)15(19)20)12-7-4-8-16(12)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)
InChIKeySOBIHADDYJIHSC-UHFFFAOYSA-N
XLogP2.29
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid (CID 510804) is 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cccn1CC1CCCCC1.
What is the InChIKey of 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is SOBIHADDYJIHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-13(9-14(18)15(19)20)12-7-4-8-16(12)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20).
What are the key properties of 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid?
4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).