5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one

C14H11BrN2O2 — CID 43741453

IUPAC5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NCc3cccc(Br)c3)ccc2o1
InChIInChI=1S/C14H11BrN2O2/c15-10-3-1-2-9(6-10)8-16-11-4-5-13-12(7-11)17-14(18)19-13/h1-7,16H,8H2,(H,17,18)
InChIKeyHUZFOXDQFISLQX-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.50
Rot. Bonds3

About 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one

5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 43741453) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID43741453
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(NCc3cccc(Br)c3)ccc2o1
InChIInChI=1S/C14H11BrN2O2/c15-10-3-1-2-9(6-10)8-16-11-4-5-13-12(7-11)17-14(18)19-13/h1-7,16H,8H2,(H,17,18)
InChIKeyHUZFOXDQFISLQX-UHFFFAOYSA-N
XLogP3.50
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
5-[(3,5-difluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793337
5-(furan-3-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 63204507
5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741525
5-[(2-bromo-5-chlorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 66160922
5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 43804424
5-[(5-iodofuran-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43790112
5-[(2,4,6-trimethylphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741465
5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 62133508
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
5-[(2,5-dimethylfuran-3-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793336
5-[(2-bromo-5-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 103096874

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one (CID 43741453) is 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(NCc3cccc(Br)c3)ccc2o1.
What is the InChIKey of 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HUZFOXDQFISLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-10-3-1-2-9(6-10)8-16-11-4-5-13-12(7-11)17-14(18)19-13/h1-7,16H,8H2,(H,17,18).
What are the key properties of 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one?
5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 319.16 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43741453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).