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

C15H13BrN2O3 — CID 43741525

IUPAC5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(Br)cc1CNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C15H13BrN2O3/c1-20-13-4-2-10(16)6-9(13)8-17-11-3-5-14-12(7-11)18-15(19)21-14/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeyKQPDCPLLWARELB-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.50
Rot. Bonds4

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

5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 43741525) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID43741525
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(Br)cc1CNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C15H13BrN2O3/c1-20-13-4-2-10(16)6-9(13)8-17-11-3-5-14-12(7-11)18-15(19)21-14/h2-7,17H,8H2,1H3,(H,18,19)
InChIKeyKQPDCPLLWARELB-UHFFFAOYSA-N
XLogP3.50
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-bromo-2-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1227105
5-[(2-bromo-5-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 103096874
5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741453
5-[(2,5-dimethylfuran-3-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 99793336
5-[(5-bromo-2-ethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 6501967
5-[(2,4,6-trimethylphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741465
5-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methylamino]-3H-1,3-benzoxazol-2-one
CID 99834895
5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43217319
N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 784383
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
CID 62810813

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one (CID 43741525) is 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one is COc1ccc(Br)cc1CNc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is KQPDCPLLWARELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-20-13-4-2-10(16)6-9(13)8-17-11-3-5-14-12(7-11)18-15(19)21-14/h2-7,17H,8H2,1H3,(H,18,19).
What are the key properties of 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one?
5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 349.18 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 43741525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).