2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol

C11H12ClNO2 — CID 116863715

IUPAC2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
SMILESCc1nc2ccc(C(O)C(C)Cl)cc2o1
InChIInChI=1S/C11H12ClNO2/c1-6(12)11(14)8-3-4-9-10(5-8)15-7(2)13-9/h3-6,11,14H,1-2H3
InChIKeyVFXVQWPBAZWLNU-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.80
Rot. Bonds2

About 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol

2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol (PubChem CID 116863715) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol.

Molecular Properties

Compound Name2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
PubChem CID116863715
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
SMILESCc1nc2ccc(C(O)C(C)Cl)cc2o1
InChIInChI=1S/C11H12ClNO2/c1-6(12)11(14)8-3-4-9-10(5-8)15-7(2)13-9/h3-6,11,14H,1-2H3
InChIKeyVFXVQWPBAZWLNU-UHFFFAOYSA-N
XLogP2.80
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol
CID 117282404
2-bromo-1-(2-methyl-1,3-benzoxazol-6-yl)ethanol
CID 116863243
2-hydroxy-2-(2-methyl-1,3-benzoxazol-6-yl)acetic acid
CID 131325865
3-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493584
1-(methylamino)-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
CID 116955902
1-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)propan-2-ol
CID 116942135
3-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butan-1-amine
CID 82493621
N'-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)methanediamine
CID 116939357
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
2-(dimethylamino)-2-(2-methyl-1,3-benzoxazol-6-yl)ethanethiol
CID 116908843
6-iodo-2-methyl-1,3-benzoxazole
CID 119084609
3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937388

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol?
The IUPAC name of 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol (CID 116863715) is 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol.
What is the SMILES notation for 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol?
The canonical SMILES for 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol is Cc1nc2ccc(C(O)C(C)Cl)cc2o1.
What is the InChIKey of 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol?
The InChIKey is VFXVQWPBAZWLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-6(12)11(14)8-3-4-9-10(5-8)15-7(2)13-9/h3-6,11,14H,1-2H3.
What are the key properties of 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol?
2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol has a molecular weight of 225.67 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methyl-1,3-benzoxazol-6-yl)propan-1-ol is sourced from PubChem (CID 116863715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).