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

C15H12BrClN2O — CID 50874428

IUPAC4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline
SMILESCCc1cc(Br)c2oc(-c3ccc(N)c(Cl)c3)nc2c1
InChIInChI=1S/C15H12BrClN2O/c1-2-8-5-10(16)14-13(6-8)19-15(20-14)9-3-4-12(18)11(17)7-9/h3-7H,2,18H2,1H3
InChIKeyRMLCSEZKVOTFCV-UHFFFAOYSA-N
MW351.63 g/mol
LogP5.06
Rot. Bonds2

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

4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline (PubChem CID 50874428) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline.

Molecular Properties

Compound Name4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline
PubChem CID50874428
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline
SMILESCCc1cc(Br)c2oc(-c3ccc(N)c(Cl)c3)nc2c1
InChIInChI=1S/C15H12BrClN2O/c1-2-8-5-10(16)14-13(6-8)19-15(20-14)9-3-4-12(18)11(17)7-9/h3-7H,2,18H2,1H3
InChIKeyRMLCSEZKVOTFCV-UHFFFAOYSA-N
XLogP5.06
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline?
The IUPAC name of 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline (CID 50874428) is 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline.
What is the SMILES notation for 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline?
The canonical SMILES for 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline is CCc1cc(Br)c2oc(-c3ccc(N)c(Cl)c3)nc2c1.
What is the InChIKey of 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline?
The InChIKey is RMLCSEZKVOTFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c1-2-8-5-10(16)14-13(6-8)19-15(20-14)9-3-4-12(18)11(17)7-9/h3-7H,2,18H2,1H3.
What are the key properties of 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline?
4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline has a molecular weight of 351.63 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline is sourced from PubChem (CID 50874428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).