6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

C15H13BrN2O2 — CID 62275350

IUPAC6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)c3cccc(Br)c3)ccc21
InChIInChI=1S/C15H13BrN2O2/c1-18-12-6-5-10(8-13(12)20-15(18)19)14(17)9-3-2-4-11(16)7-9/h2-8,14H,17H2,1H3
InChIKeySIXFWTGTQXVPRD-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.94
Rot. Bonds2

About 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62275350) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62275350
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(N)c3cccc(Br)c3)ccc21
InChIInChI=1S/C15H13BrN2O2/c1-18-12-6-5-10(8-13(12)20-15(18)19)14(17)9-3-2-4-11(16)7-9/h2-8,14H,17H2,1H3
InChIKeySIXFWTGTQXVPRD-UHFFFAOYSA-N
XLogP2.94
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino-(3-bromo-2-fluorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107950552
6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 103220300
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298968
6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298792
6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958846
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-[amino(1H-imidazol-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116835207
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958845
6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 63796801

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 62275350) is 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(N)c3cccc(Br)c3)ccc21.
What is the InChIKey of 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is SIXFWTGTQXVPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-18-12-6-5-10(8-13(12)20-15(18)19)14(17)9-3-2-4-11(16)7-9/h2-8,14H,17H2,1H3.
What are the key properties of 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 333.19 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62275350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).