7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one

C15H12BrClN2O2 — CID 43692888

IUPAC7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3ccccc3Br)c(Cl)cc2N1
InChIInChI=1S/C15H12BrClN2O2/c16-10-4-2-1-3-9(10)7-18-12-6-14-13(5-11(12)17)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyXMSCHJWDYSOJFG-UHFFFAOYSA-N
MW367.63 g/mol
LogP4.05
Rot. Bonds3

About 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one

7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one (PubChem CID 43692888) has the molecular formula C15H12BrClN2O2 and a molecular weight of 367.63 g/mol. Its IUPAC name is 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
PubChem CID43692888
Molecular FormulaC15H12BrClN2O2
Molecular Weight367.63 g/mol
Exact Mass365.98
IUPAC Name7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3ccccc3Br)c(Cl)cc2N1
InChIInChI=1S/C15H12BrClN2O2/c16-10-4-2-1-3-9(10)7-18-12-6-14-13(5-11(12)17)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20)
InChIKeyXMSCHJWDYSOJFG-UHFFFAOYSA-N
XLogP4.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 51114030
7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510
6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 102832512
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62357430
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide
CID 33017501
5-[(3-bromo-2-hydroxyphenyl)methylamino]-6-chloro-1,3-dihydroindol-2-one
CID 61390866
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60537616
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 81399867
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one (CID 43692888) is 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(NCc3ccccc3Br)c(Cl)cc2N1.
What is the InChIKey of 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one?
The InChIKey is XMSCHJWDYSOJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O2/c16-10-4-2-1-3-9(10)7-18-12-6-14-13(5-11(12)17)19-15(20)8-21-14/h1-6,18H,7-8H2,(H,19,20).
What are the key properties of 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one?
7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one has a molecular weight of 367.63 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43692888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).