2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide

C13H14N2O3 — CID 110683012

IUPAC2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide
SMILESC=CCNC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H14N2O3/c1-3-6-14-13(17)9-4-5-11-10(7-9)15-12(16)8(2)18-11/h3-5,7-8H,1,6H2,2H3,(H,14,17)(H,15,16)
InChIKeyLGBPPOGKCIADBY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.32
Rot. Bonds3

About 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide

2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 110683012) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide
PubChem CID110683012
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide
SMILESC=CCNC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C13H14N2O3/c1-3-6-14-13(17)9-4-5-11-10(7-9)15-12(16)8(2)18-11/h3-5,7-8H,1,6H2,2H3,(H,14,17)(H,15,16)
InChIKeyLGBPPOGKCIADBY-UHFFFAOYSA-N
XLogP1.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683036
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-(prop-2-enoylamino)benzamide
CID 166403537
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)acetamide
CID 79284913
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
2-methyl-3-oxo-N-pyrimidin-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 110683130
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498658
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
2-methyl-3-oxo-N-phenyl-4H-1,4-benzoxazine-7-carboxamide
CID 110682825

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide (CID 110683012) is 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide is C=CCNC(=O)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is LGBPPOGKCIADBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-6-14-13(17)9-4-5-11-10(7-9)15-12(16)8(2)18-11/h3-5,7-8H,1,6H2,2H3,(H,14,17)(H,15,16).
What are the key properties of 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide?
2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 110683012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).