5-(1,3-benzoxazol-2-yl)pentanenitrile

C12H12N2O — CID 121008202

IUPAC5-(1,3-benzoxazol-2-yl)pentanenitrile
SMILESN#CCCCCc1nc2ccccc2o1
InChIInChI=1S/C12H12N2O/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8H2
InChIKeyBHBJQYYMCYCSSL-UHFFFAOYSA-N
MW200.24 g/mol
LogP3.06
Rot. Bonds4

About 5-(1,3-benzoxazol-2-yl)pentanenitrile

5-(1,3-benzoxazol-2-yl)pentanenitrile (PubChem CID 121008202) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)pentanenitrile.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)pentanenitrile
PubChem CID121008202
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name5-(1,3-benzoxazol-2-yl)pentanenitrile
SMILESN#CCCCCc1nc2ccccc2o1
InChIInChI=1S/C12H12N2O/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8H2
InChIKeyBHBJQYYMCYCSSL-UHFFFAOYSA-N
XLogP3.06
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-1,3-benzoxazole
CID 23425
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
2-(6-phenylmethoxyhexyl)-1,3-benzoxazole
CID 102258038
2-(6,6-diphenylhex-5-enyl)-1,3-benzoxazole
CID 102258045
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717
2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
CID 152770832
4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol
CID 67403844
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
2-ethyl-1,3-benzoxazole
CID 23239
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
amino 4-(1,3-benzoxazol-2-yl)butanoate
CID 174418719
4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
CID 12624564

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)pentanenitrile?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)pentanenitrile (CID 121008202) is 5-(1,3-benzoxazol-2-yl)pentanenitrile.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)pentanenitrile?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)pentanenitrile is N#CCCCCc1nc2ccccc2o1.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)pentanenitrile?
The InChIKey is BHBJQYYMCYCSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8H2.
What are the key properties of 5-(1,3-benzoxazol-2-yl)pentanenitrile?
5-(1,3-benzoxazol-2-yl)pentanenitrile has a molecular weight of 200.24 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)pentanenitrile is sourced from PubChem (CID 121008202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).