5-chloro-2-(1-chloroethyl)-1,3-benzoxazole

C9H7Cl2NO — CID 43115623

IUPAC5-chloro-2-(1-chloroethyl)-1,3-benzoxazole
SMILESCC(Cl)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C9H7Cl2NO/c1-5(10)9-12-7-4-6(11)2-3-8(7)13-9/h2-5H,1H3
InChIKeyZLUXLJAPDFZTHP-UHFFFAOYSA-N
MW216.07 g/mol
LogP3.78
Rot. Bonds1

About 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole

5-chloro-2-(1-chloroethyl)-1,3-benzoxazole (PubChem CID 43115623) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-1,3-benzoxazole
PubChem CID43115623
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name5-chloro-2-(1-chloroethyl)-1,3-benzoxazole
SMILESCC(Cl)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C9H7Cl2NO/c1-5(10)9-12-7-4-6(11)2-3-8(7)13-9/h2-5H,1H3
InChIKeyZLUXLJAPDFZTHP-UHFFFAOYSA-N
XLogP3.78
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1,3-benzoxazol-2-yl)butan-1-amine
CID 65221798
3-amino-3-(5-chloro-1,3-benzoxazol-2-yl)propan-1-ol
CID 61229900
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
5-chloro-2-propan-2-ylsulfanyl-1,3-benzoxazole
CID 11310720
(R)-(5-chloro-1,3-benzoxazol-2-yl)-phenylmethanol
CID 92965984
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
(2S)-2-amino-1-(5-chloro-1,3-benzoxazol-2-yl)-6-(methylamino)hexan-1-ol
CID 70309332
N'-(5-chloro-1,3-benzoxazol-2-yl)-N'-methylethane-1,2-diamine
CID 83839740
6-chloro-2-pentan-3-yl-1,3-benzoxazole
CID 175910194
5-bromo-2-(dichloromethyl)-1,3-benzoxazole
CID 119086181
2-propan-2-yl-1,3-benzoxazole-5-thiol
CID 138604621
6-(6-chloro-1,3-benzoxazol-2-yl)heptan-2-amine
CID 81434305

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole (CID 43115623) is 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole is CC(Cl)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole?
The InChIKey is ZLUXLJAPDFZTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO/c1-5(10)9-12-7-4-6(11)2-3-8(7)13-9/h2-5H,1H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole?
5-chloro-2-(1-chloroethyl)-1,3-benzoxazole has a molecular weight of 216.07 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-1,3-benzoxazole is sourced from PubChem (CID 43115623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).