7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one

C15H13ClN2O2 — CID 82228656

IUPAC7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)OC(Cc1cccc(Cl)c1)C(=O)N2
InChIInChI=1S/C15H13ClN2O2/c16-10-3-1-2-9(6-10)7-14-15(19)18-12-5-4-11(17)8-13(12)20-14/h1-6,8,14H,7,17H2,(H,18,19)
InChIKeyBWKIPQFFMLWAJN-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.86
Rot. Bonds2

About 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one

7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228656) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228656
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)OC(Cc1cccc(Cl)c1)C(=O)N2
InChIInChI=1S/C15H13ClN2O2/c16-10-3-1-2-9(6-10)7-14-15(19)18-12-5-4-11(17)8-13(12)20-14/h1-6,8,14H,7,17H2,(H,18,19)
InChIKeyBWKIPQFFMLWAJN-UHFFFAOYSA-N
XLogP2.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228638
7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228625
6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228605
6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228613
6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228611
6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228585
2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82229052
6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228614
(2S)-2-amino-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]propanenitrile
CID 169194431
6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228714
(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9183407
2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229236

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 82228656) is 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one is Nc1ccc2c(c1)OC(Cc1cccc(Cl)c1)C(=O)N2.
What is the InChIKey of 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BWKIPQFFMLWAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c16-10-3-1-2-9(6-10)7-14-15(19)18-12-5-4-11(17)8-13(12)20-14/h1-6,8,14H,7,17H2,(H,18,19).
What are the key properties of 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 288.73 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).