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

C15H12Cl2N2O2 — CID 107306378

IUPAC7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)OCC(=O)N2Cc1cccc(Cl)c1Cl
InChIInChI=1S/C15H12Cl2N2O2/c16-11-3-1-2-9(15(11)17)7-19-12-5-4-10(18)6-13(12)21-8-14(19)20/h1-6H,7-8,18H2
InChIKeyZPQUQNJWGOXBBU-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.50
Rot. Bonds2

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

7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 107306378) has the molecular formula C15H12Cl2N2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID107306378
Molecular FormulaC15H12Cl2N2O2
Molecular Weight323.18 g/mol
Exact Mass322.03
IUPAC Name7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)OCC(=O)N2Cc1cccc(Cl)c1Cl
InChIInChI=1S/C15H12Cl2N2O2/c16-11-3-1-2-9(15(11)17)7-19-12-5-4-10(18)6-13(12)21-8-14(19)20/h1-6H,7-8,18H2
InChIKeyZPQUQNJWGOXBBU-UHFFFAOYSA-N
XLogP3.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889
4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79785245
4-[(2-chlorophenyl)methyl]-7-hydroxy-1,4-benzoxazin-3-one
CID 82063570
7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 79267257
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 115984688
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456
7-amino-4-[(E)-but-2-enyl]-1,4-benzoxazin-3-one
CID 107900545

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one (CID 107306378) is 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one is Nc1ccc2c(c1)OCC(=O)N2Cc1cccc(Cl)c1Cl.
What is the InChIKey of 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is ZPQUQNJWGOXBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2/c16-11-3-1-2-9(15(11)17)7-19-12-5-4-10(18)6-13(12)21-8-14(19)20/h1-6H,7-8,18H2.
What are the key properties of 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one?
7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 323.18 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 107306378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).