N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide

C13H14N2O3 — CID 166407009

IUPACN-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H14N2O3/c1-3-12(16)14-8(2)9-4-5-11-10(6-9)15-13(17)7-18-11/h3-6,8H,1,7H2,2H3,(H,14,16)(H,15,17)
InChIKeySVNLHDKNRUMZAQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.38
Rot. Bonds3

About N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide

N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide (PubChem CID 166407009) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
PubChem CID166407009
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H14N2O3/c1-3-12(16)14-8(2)9-4-5-11-10(6-9)15-13(17)7-18-11/h3-6,8H,1,7H2,2H3,(H,14,16)(H,15,17)
InChIKeySVNLHDKNRUMZAQ-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 100632647
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71892905
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide (CID 166407009) is N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide is C=CC(=O)NC(C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide?
The InChIKey is SVNLHDKNRUMZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-12(16)14-8(2)9-4-5-11-10(6-9)15-13(17)7-18-11/h3-6,8H,1,7H2,2H3,(H,14,16)(H,15,17).
What are the key properties of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide?
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide has a molecular weight of 246.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 166407009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).