7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one

C15H14BrN3O2 — CID 61400882

IUPAC7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1NCc1cccc(Br)c1)NC(=O)CO2
InChIInChI=1S/C15H14BrN3O2/c16-10-3-1-2-9(4-10)7-18-12-6-13-14(5-11(12)17)21-8-15(20)19-13/h1-6,18H,7-8,17H2,(H,19,20)
InChIKeyLCTQXJWRSCBSCF-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.97
Rot. Bonds3

About 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one

7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 61400882) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID61400882
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1NCc1cccc(Br)c1)NC(=O)CO2
InChIInChI=1S/C15H14BrN3O2/c16-10-3-1-2-9(4-10)7-18-12-6-13-14(5-11(12)17)21-8-15(20)19-13/h1-6,18H,7-8,17H2,(H,19,20)
InChIKeyLCTQXJWRSCBSCF-UHFFFAOYSA-N
XLogP2.97
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 115124473
7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82882719
7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114698352
7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 63280742
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43479162
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
7-amino-6-(4-ethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479290
5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
CID 106234227
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 61400882) is 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1NCc1cccc(Br)c1)NC(=O)CO2.
What is the InChIKey of 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is LCTQXJWRSCBSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-10-3-1-2-9(4-10)7-18-12-6-13-14(5-11(12)17)21-8-15(20)19-13/h1-6,18H,7-8,17H2,(H,19,20).
What are the key properties of 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 348.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61400882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).