butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate

C13H15NO4 — CID 112724842

IUPACbutyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15NO4/c1-2-3-6-17-13(16)9-4-5-11-10(7-9)14-12(15)8-18-11/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyUKXNOXFSIUKURQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.97
Rot. Bonds4

About butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate

butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate (PubChem CID 112724842) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namebutyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
PubChem CID112724842
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebutyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15NO4/c1-2-3-6-17-13(16)9-4-5-11-10(7-9)14-12(15)8-18-11/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyUKXNOXFSIUKURQ-UHFFFAOYSA-N
XLogP1.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate 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-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-(3-acetamidoanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 138041946
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
CID 60811784
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8745363
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 55306326
N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119568778

Frequently Asked Questions

What is the IUPAC name of butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate (CID 112724842) is butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate is CCCCOC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate?
The InChIKey is UKXNOXFSIUKURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-3-6-17-13(16)9-4-5-11-10(7-9)14-12(15)8-18-11/h4-5,7H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate?
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 112724842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).