2-pentyl-1,3-benzoxazole

C12H15NO — CID 23425

IUPAC2-pentyl-1,3-benzoxazole
SMILESCCCCCc1nc2ccccc2o1
InChIInChI=1S/C12H15NO/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)14-12/h5-8H,2-4,9H2,1H3
InChIKeyVRDOVQBUTHQKPS-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.56
Rot. Bonds4

About 2-pentyl-1,3-benzoxazole

2-pentyl-1,3-benzoxazole (PubChem CID 23425) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-pentyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-pentyl-1,3-benzoxazole
PubChem CID23425
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-pentyl-1,3-benzoxazole
SMILESCCCCCc1nc2ccccc2o1
InChIInChI=1S/C12H15NO/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)14-12/h5-8H,2-4,9H2,1H3
InChIKeyVRDOVQBUTHQKPS-UHFFFAOYSA-N
XLogP3.56
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-benzoxazole
CID 23239
5-(1,3-benzoxazol-2-yl)pentanenitrile
CID 121008202
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
3-hexyl-1,4-benzoxazin-2-one
CID 102299494
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
2-(2-chlorononyl)-1,3-benzoxazole
CID 66460738
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
N-[3-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]propyl]-N-methylpentanamide
CID 166370199
2-pentoxy-1,3-benzoxazole
CID 175319075
2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole
CID 102258045
2-(6-phenylmethoxyhexyl)-1,3-benzoxazole
CID 102258038
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,3-benzoxazole?
The IUPAC name of 2-pentyl-1,3-benzoxazole (CID 23425) is 2-pentyl-1,3-benzoxazole.
What is the SMILES notation for 2-pentyl-1,3-benzoxazole?
The canonical SMILES for 2-pentyl-1,3-benzoxazole is CCCCCc1nc2ccccc2o1.
What is the InChIKey of 2-pentyl-1,3-benzoxazole?
The InChIKey is VRDOVQBUTHQKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-3-4-9-12-13-10-7-5-6-8-11(10)14-12/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-pentyl-1,3-benzoxazole?
2-pentyl-1,3-benzoxazole has a molecular weight of 189.26 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,3-benzoxazole is sourced from PubChem (CID 23425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).