4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid

C15H16N2O4 — CID 18442738

IUPAC4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid
SMILESO=C(O)NCCCCN1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C15H16N2O4/c18-13-10-12(11-6-2-1-3-7-11)14(19)17(13)9-5-4-8-16-15(20)21/h1-3,6-7,10,16H,4-5,8-9H2,(H,20,21)
InChIKeyYSKLNQPXDZYDME-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.49
Rot. Bonds6

About 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid

4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid (PubChem CID 18442738) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid.

Molecular Properties

Compound Name4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid
PubChem CID18442738
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid
SMILESO=C(O)NCCCCN1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C15H16N2O4/c18-13-10-12(11-6-2-1-3-7-11)14(19)17(13)9-5-4-8-16-15(20)21/h1-3,6-7,10,16H,4-5,8-9H2,(H,20,21)
InChIKeyYSKLNQPXDZYDME-UHFFFAOYSA-N
XLogP1.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxo-3-phenylpyrrol-1-yl)acetyl chloride
CID 139626797
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
1-bromo-3-phenylpyrrole-2,5-dione
CID 18979321
8-phenyloctylcarbamic acid
CID 90271205
5-(2-methyl-4,5-diphenylimidazol-1-yl)pentylcarbamic acid
CID 18537524
6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 66832214
6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
CID 21273516
6-(2-oxo-3H-benzimidazol-1-yl)hexylcarbamic acid
CID 21273383
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829404
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111827954
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111831518
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid?
The IUPAC name of 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid (CID 18442738) is 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid.
What is the SMILES notation for 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid?
The canonical SMILES for 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid is O=C(O)NCCCCN1C(=O)C=C(c2ccccc2)C1=O.
What is the InChIKey of 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid?
The InChIKey is YSKLNQPXDZYDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-13-10-12(11-6-2-1-3-7-11)14(19)17(13)9-5-4-8-16-15(20)21/h1-3,6-7,10,16H,4-5,8-9H2,(H,20,21).
What are the key properties of 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid?
4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid has a molecular weight of 288.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-3-phenylpyrrol-1-yl)butylcarbamic acid is sourced from PubChem (CID 18442738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).