3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline

C15H13BrN2O — CID 28690975

IUPAC3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1cc2nc(-c3cccc(N)c3)oc2c(Br)c1C
InChIInChI=1S/C15H13BrN2O/c1-8-6-12-14(13(16)9(8)2)19-15(18-12)10-4-3-5-11(17)7-10/h3-7H,17H2,1-2H3
InChIKeyQSGZHYYFZDZHNT-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.46
Rot. Bonds1

About 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline

3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 28690975) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
PubChem CID28690975
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1cc2nc(-c3cccc(N)c3)oc2c(Br)c1C
InChIInChI=1S/C15H13BrN2O/c1-8-6-12-14(13(16)9(8)2)19-15(18-12)10-4-3-5-11(17)7-10/h3-7H,17H2,1-2H3
InChIKeyQSGZHYYFZDZHNT-UHFFFAOYSA-N
XLogP4.46
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline (CID 28690975) is 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline is Cc1cc2nc(-c3cccc(N)c3)oc2c(Br)c1C.
What is the InChIKey of 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is QSGZHYYFZDZHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-8-6-12-14(13(16)9(8)2)19-15(18-12)10-4-3-5-11(17)7-10/h3-7H,17H2,1-2H3.
What are the key properties of 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline?
3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 317.19 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 28690975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).