3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline

C15H12Br2N2O — CID 95910791

IUPAC3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline
SMILESCCc1cc(Br)c2oc(-c3ccc(N)cc3Br)nc2c1
InChIInChI=1S/C15H12Br2N2O/c1-2-8-5-12(17)14-13(6-8)19-15(20-14)10-4-3-9(18)7-11(10)16/h3-7H,2,18H2,1H3
InChIKeyISIMRPKJBGPJAR-UHFFFAOYSA-N
MW396.08 g/mol
LogP5.16
Rot. Bonds2

About 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline

3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 95910791) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline
PubChem CID95910791
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline
SMILESCCc1cc(Br)c2oc(-c3ccc(N)cc3Br)nc2c1
InChIInChI=1S/C15H12Br2N2O/c1-2-8-5-12(17)14-13(6-8)19-15(20-14)10-4-3-9(18)7-11(10)16/h3-7H,2,18H2,1H3
InChIKeyISIMRPKJBGPJAR-UHFFFAOYSA-N
XLogP5.16
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.08
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910789
4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline
CID 50874428
3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 95910795
(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)methanamine
CID 82232637
7-bromo-2-(4-bromo-3-chlorophenyl)-5-ethyl-1,3-benzoxazole
CID 94675137
3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910780
4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
CID 107795668
5-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 817160
2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole
CID 91673766
3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 95910793
4-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 653891
4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50849277

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline (CID 95910791) is 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline is CCc1cc(Br)c2oc(-c3ccc(N)cc3Br)nc2c1.
What is the InChIKey of 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is ISIMRPKJBGPJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c1-2-8-5-12(17)14-13(6-8)19-15(20-14)10-4-3-9(18)7-11(10)16/h3-7H,2,18H2,1H3.
What are the key properties of 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline?
3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 396.08 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 95910791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).