2-(3-chloropropyl)-4-methyl-1,3-benzoxazole

C11H12ClNO — CID 61037198

IUPAC2-(3-chloropropyl)-4-methyl-1,3-benzoxazole
SMILESCc1cccc2oc(CCCCl)nc12
InChIInChI=1S/C11H12ClNO/c1-8-4-2-5-9-11(8)13-10(14-9)6-3-7-12/h2,4-5H,3,6-7H2,1H3
InChIKeyKVTAPYRNKBSGQI-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.31
Rot. Bonds3

About 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole

2-(3-chloropropyl)-4-methyl-1,3-benzoxazole (PubChem CID 61037198) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-4-methyl-1,3-benzoxazole
PubChem CID61037198
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-(3-chloropropyl)-4-methyl-1,3-benzoxazole
SMILESCc1cccc2oc(CCCCl)nc12
InChIInChI=1S/C11H12ClNO/c1-8-4-2-5-9-11(8)13-10(14-9)6-3-7-12/h2,4-5H,3,6-7H2,1H3
InChIKeyKVTAPYRNKBSGQI-UHFFFAOYSA-N
XLogP3.31
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.31
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-(4-chlorobutyl)-4-methyl-1,3-benzoxazole
CID 61037199
2-(4-methyl-1,3-benzoxazol-2-yl)ethanamine;dihydrochloride
CID 91662919
2,2,2-trifluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 79258276
1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one
CID 112710879
(2R)-2-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]propanamide
CID 119335823
2-[(4-methyl-1,3-benzoxazol-2-yl)methoxy]ethanamine
CID 79463515
2,2-dimethyl-3-(4-methyl-1,3-benzoxazol-2-yl)propanoic acid
CID 83859383
1-[(4-methyl-1,3-benzoxazol-2-yl)methyl]cyclobutan-1-amine
CID 79846182
1-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119805023
2-bromo-4-methyl-1,3-benzoxazole
CID 83754437
4-azido-2-butyl-1,3-benzoxazole
CID 169325793
4-methyl-2-(trifluoromethyl)-1,3-benzoxazole
CID 13278515

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole?
The IUPAC name of 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole (CID 61037198) is 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole?
The canonical SMILES for 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole is Cc1cccc2oc(CCCCl)nc12.
What is the InChIKey of 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole?
The InChIKey is KVTAPYRNKBSGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-8-4-2-5-9-11(8)13-10(14-9)6-3-7-12/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole?
2-(3-chloropropyl)-4-methyl-1,3-benzoxazole has a molecular weight of 209.68 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-4-methyl-1,3-benzoxazole is sourced from PubChem (CID 61037198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).