6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C14H16N2O3 — CID 53010188

IUPAC6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)NC(=O)C(C(=O)N1CCCC1)O2
InChIInChI=1S/C14H16N2O3/c1-9-4-5-11-10(8-9)15-13(17)12(19-11)14(18)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyPIRKCJNXKHMPAB-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.32
Rot. Bonds1

About 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 53010188) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID53010188
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)NC(=O)C(C(=O)N1CCCC1)O2
InChIInChI=1S/C14H16N2O3/c1-9-4-5-11-10(8-9)15-13(17)12(19-11)14(18)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyPIRKCJNXKHMPAB-UHFFFAOYSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 92880608
(2R)-6-methyl-N-[(2-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 92895549
(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059600
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 50823441
6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110805560
6-methyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 75769113
(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 25329669
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 5309122
2-[(2R)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-methylphenyl)acetamide
CID 51409612
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667632

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 53010188) is 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is Cc1ccc2c(c1)NC(=O)C(C(=O)N1CCCC1)O2.
What is the InChIKey of 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is PIRKCJNXKHMPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-4-5-11-10(8-9)15-13(17)12(19-11)14(18)16-6-2-3-7-16/h4-5,8,12H,2-3,6-7H2,1H3,(H,15,17).
What are the key properties of 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 260.29 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53010188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).