(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile

C15H15N3O — CID 132969255

IUPAC(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
SMILESC/C=C(\C)C(=O)C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C15H15N3O/c1-4-10(2)14(19)11(9-16)15-17-12-7-5-6-8-13(12)18(15)3/h4-8,11H,1-3H3/b10-4+
InChIKeyDDCATXUJHSUQPK-ONNFQVAWSA-N
MW253.30 g/mol
LogP2.72
Rot. Bonds3

About (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile

(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile (PubChem CID 132969255) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile.

Molecular Properties

Compound Name(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
PubChem CID132969255
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
SMILESC/C=C(\C)C(=O)C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C15H15N3O/c1-4-10(2)14(19)11(9-16)15-17-12-7-5-6-8-13(12)18(15)3/h4-8,11H,1-3H3/b10-4+
InChIKeyDDCATXUJHSUQPK-ONNFQVAWSA-N
XLogP2.72
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
CID 4600376
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 129358178
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 78869260
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
CID 4791990
2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
CID 3442669
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78895479
3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78869227

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile?
The IUPAC name of (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile (CID 132969255) is (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile.
What is the SMILES notation for (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile?
The canonical SMILES for (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile is C/C=C(\C)C(=O)C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile?
The InChIKey is DDCATXUJHSUQPK-ONNFQVAWSA-N. The full InChI is InChI=1S/C15H15N3O/c1-4-10(2)14(19)11(9-16)15-17-12-7-5-6-8-13(12)18(15)3/h4-8,11H,1-3H3/b10-4+.
What are the key properties of (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile?
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile has a molecular weight of 253.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile is sourced from PubChem (CID 132969255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).