6-chloro-2-pentan-3-yl-1,3-benzoxazole

C12H14ClNO — CID 175910194

IUPAC6-chloro-2-pentan-3-yl-1,3-benzoxazole
SMILESCCC(CC)c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C12H14ClNO/c1-3-8(4-2)12-14-10-6-5-9(13)7-11(10)15-12/h5-8H,3-4H2,1-2H3
InChIKeyJLQHSGNHQFWWEH-UHFFFAOYSA-N
MW223.70 g/mol
LogP4.38
Rot. Bonds3

About 6-chloro-2-pentan-3-yl-1,3-benzoxazole

6-chloro-2-pentan-3-yl-1,3-benzoxazole (PubChem CID 175910194) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 6-chloro-2-pentan-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-pentan-3-yl-1,3-benzoxazole
PubChem CID175910194
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name6-chloro-2-pentan-3-yl-1,3-benzoxazole
SMILESCCC(CC)c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C12H14ClNO/c1-3-8(4-2)12-14-10-6-5-9(13)7-11(10)15-12/h5-8H,3-4H2,1-2H3
InChIKeyJLQHSGNHQFWWEH-UHFFFAOYSA-N
XLogP4.38
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-1,3-benzoxazol-2-yl)butan-1-amine
CID 65221798
3-amino-1-(6-chloro-1,3-benzoxazol-2-yl)propan-1-ol
CID 107837473
6-(6-chloro-1,3-benzoxazol-2-yl)heptan-2-amine
CID 81434305
6-chloro-2-(chloromethyl)-1,3-benzoxazole
CID 16767389
3-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 81434041
5-chloro-2-(1-chloroethyl)-1,3-benzoxazole
CID 43115623
2-(1-phenylbutan-2-yl)-1,3-benzoxazole
CID 166439592
N-[2-(6-chloro-1,3-benzoxazol-2-yl)ethyl]propan-2-amine
CID 81432956
2-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-2-ethylbutanoic acid
CID 81434287
(6-chloro-1,3-benzoxazol-2-yl)-[(3R)-pyrrolidin-3-yl]methanamine
CID 67075692
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
N'-(6-chloro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 83835155

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-pentan-3-yl-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-pentan-3-yl-1,3-benzoxazole (CID 175910194) is 6-chloro-2-pentan-3-yl-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-pentan-3-yl-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-pentan-3-yl-1,3-benzoxazole is CCC(CC)c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-pentan-3-yl-1,3-benzoxazole?
The InChIKey is JLQHSGNHQFWWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-3-8(4-2)12-14-10-6-5-9(13)7-11(10)15-12/h5-8H,3-4H2,1-2H3.
What are the key properties of 6-chloro-2-pentan-3-yl-1,3-benzoxazole?
6-chloro-2-pentan-3-yl-1,3-benzoxazole has a molecular weight of 223.70 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-pentan-3-yl-1,3-benzoxazole is sourced from PubChem (CID 175910194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).