(E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile

C11H10N2O — CID 138667647

IUPAC(E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile
SMILESC/C=C(\C#N)c1nc2c(o1)CCC=C2
InChIInChI=1S/C11H10N2O/c1-2-8(7-12)11-13-9-5-3-4-6-10(9)14-11/h2-3,5H,4,6H2,1H3/b8-2+
InChIKeyCUENHEAABNMIKE-KRXBUXKQSA-N
MW186.21 g/mol
LogP2.56
Rot. Bonds1

About (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile

(E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile (PubChem CID 138667647) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile
PubChem CID138667647
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name(E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile
SMILESC/C=C(\C#N)c1nc2c(o1)CCC=C2
InChIInChI=1S/C11H10N2O/c1-2-8(7-12)11-13-9-5-3-4-6-10(9)14-11/h2-3,5H,4,6H2,1H3/b8-2+
InChIKeyCUENHEAABNMIKE-KRXBUXKQSA-N
XLogP2.56
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxazole, 5-(betabeta-dicyano-alpha-methylvinyl)-2,4-dimethyl-
CID 23423054
5-(5-Fluoro-6-methylhepta-2,4,6-trien-3-yl)-2,4-dimethyl-1,3-oxazole
CID 91492923
2-(5-Ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
CID 123637538
4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
5-Fluoro-2-methyl-6,7-dihydro-1,3-benzoxazole
CID 142292439
2-Ethyl-5-fluoro-6,7-dihydro-1,3-benzoxazole
CID 142292476
Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
CID 162558482
2-methyl-7H-1,3-benzoxazol-6-one
CID 21478685
2,5,6-Trimethyl-4,7-dimethylidene-1,3-benzoxazole
CID 58975922

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile?
The IUPAC name of (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile (CID 138667647) is (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile?
The canonical SMILES for (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile is C/C=C(\C#N)c1nc2c(o1)CCC=C2.
What is the InChIKey of (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile?
The InChIKey is CUENHEAABNMIKE-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H10N2O/c1-2-8(7-12)11-13-9-5-3-4-6-10(9)14-11/h2-3,5H,4,6H2,1H3/b8-2+.
What are the key properties of (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile?
(E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile has a molecular weight of 186.21 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 138667647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).