2-(2-chlorononyl)-1,3-benzoxazole

C16H22ClNO — CID 66460738

IUPAC2-(2-chlorononyl)-1,3-benzoxazole
SMILESCCCCCCCC(Cl)Cc1nc2ccccc2o1
InChIInChI=1S/C16H22ClNO/c1-2-3-4-5-6-9-13(17)12-16-18-14-10-7-8-11-15(14)19-16/h7-8,10-11,13H,2-6,9,12H2,1H3
InChIKeyXCLORXOXSHDPKT-UHFFFAOYSA-N
MW279.81 g/mol
LogP5.34
Rot. Bonds8

About 2-(2-chlorononyl)-1,3-benzoxazole

2-(2-chlorononyl)-1,3-benzoxazole (PubChem CID 66460738) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-(2-chlorononyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-chlorononyl)-1,3-benzoxazole
PubChem CID66460738
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-(2-chlorononyl)-1,3-benzoxazole
SMILESCCCCCCCC(Cl)Cc1nc2ccccc2o1
InChIInChI=1S/C16H22ClNO/c1-2-3-4-5-6-9-13(17)12-16-18-14-10-7-8-11-15(14)19-16/h7-8,10-11,13H,2-6,9,12H2,1H3
InChIKeyXCLORXOXSHDPKT-UHFFFAOYSA-N
XLogP5.34
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.81
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chlorononyl)-1,3-benzoxazole with MolForge

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

Launch Full Analysis

Related Compounds

2-pentyl-1,3-benzoxazole
CID 23425
2-ethyl-1,3-benzoxazole
CID 23239
1-(1,3-benzoxazol-2-yl)octyl-triethylsilane
CID 101481618
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 177208287
2-(2-chloroheptyl)-1,3-benzothiazole
CID 66459330
2-[2-chloro-2-(3,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66460334
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-amine
CID 43118542
(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol
CID 68853918
2-(2-chlorononyl)pyridine
CID 66459167
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
CID 66461939

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorononyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-chlorononyl)-1,3-benzoxazole (CID 66460738) is 2-(2-chlorononyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-chlorononyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-chlorononyl)-1,3-benzoxazole is CCCCCCCC(Cl)Cc1nc2ccccc2o1.
What is the InChIKey of 2-(2-chlorononyl)-1,3-benzoxazole?
The InChIKey is XCLORXOXSHDPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-2-3-4-5-6-9-13(17)12-16-18-14-10-7-8-11-15(14)19-16/h7-8,10-11,13H,2-6,9,12H2,1H3.
What are the key properties of 2-(2-chlorononyl)-1,3-benzoxazole?
2-(2-chlorononyl)-1,3-benzoxazole has a molecular weight of 279.81 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorononyl)-1,3-benzoxazole is sourced from PubChem (CID 66460738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).