6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one

C15H12Cl2N2O2 — CID 82228611

IUPAC6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)NC(=O)C(Cc1cccc(Cl)c1Cl)O2
InChIInChI=1S/C15H12Cl2N2O2/c16-10-3-1-2-8(14(10)17)6-13-15(20)19-11-7-9(18)4-5-12(11)21-13/h1-5,7,13H,6,18H2,(H,19,20)
InChIKeyGAIOIWOWRLXRNM-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.52
Rot. Bonds2

About 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one

6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228611) has the molecular formula C15H12Cl2N2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228611
Molecular FormulaC15H12Cl2N2O2
Molecular Weight323.18 g/mol
Exact Mass322.03
IUPAC Name6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)NC(=O)C(Cc1cccc(Cl)c1Cl)O2
InChIInChI=1S/C15H12Cl2N2O2/c16-10-3-1-2-8(14(10)17)6-13-15(20)19-11-7-9(18)4-5-12(11)21-13/h1-5,7,13H,6,18H2,(H,19,20)
InChIKeyGAIOIWOWRLXRNM-UHFFFAOYSA-N
XLogP3.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.52
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-[(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
7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228656
6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228614
6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228585
6-hydroxy-2-[(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228731
7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228638
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228664
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309478

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 82228611) is 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one is Nc1ccc2c(c1)NC(=O)C(Cc1cccc(Cl)c1Cl)O2.
What is the InChIKey of 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GAIOIWOWRLXRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2/c16-10-3-1-2-8(14(10)17)6-13-15(20)19-11-7-9(18)4-5-12(11)21-13/h1-5,7,13H,6,18H2,(H,19,20).
What are the key properties of 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 323.18 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).