2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile

C13H12N2O2 — CID 116923733

IUPAC2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C13H12N2O2/c1-3-9(7-14)13(16)10-4-5-11-12(6-10)17-8(2)15-11/h4-6,9H,3H2,1-2H3
InChIKeyPOFJOZOHHFKUQU-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.87
Rot. Bonds3

About 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile

2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile (PubChem CID 116923733) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
PubChem CID116923733
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C13H12N2O2/c1-3-9(7-14)13(16)10-4-5-11-12(6-10)17-8(2)15-11/h4-6,9H,3H2,1-2H3
InChIKeyPOFJOZOHHFKUQU-UHFFFAOYSA-N
XLogP2.87
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
cyclopropyl-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 82491485
N,2-dimethyl-1,3-benzoxazole-6-carbothioamide
CID 116827719
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116918123
2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
N-(2-cyanophenyl)-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765336
N-(3-cyanophenyl)-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765337
2-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-[[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methyl]butanenitrile
CID 115253947
2-cyano-N-[2-(2-methyl-1,3-benzoxazol-6-yl)propan-2-yl]acetamide
CID 116829500

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile?
The IUPAC name of 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile (CID 116923733) is 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile.
What is the SMILES notation for 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile?
The canonical SMILES for 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile is CCC(C#N)C(=O)c1ccc2nc(C)oc2c1.
What is the InChIKey of 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile?
The InChIKey is POFJOZOHHFKUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-9(7-14)13(16)10-4-5-11-12(6-10)17-8(2)15-11/h4-6,9H,3H2,1-2H3.
What are the key properties of 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile?
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile has a molecular weight of 228.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile is sourced from PubChem (CID 116923733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).