2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile

C19H15N3O2 — CID 3949677

IUPAC2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3cc4c(cc3C)OCO4)[nH]c2c1
InChIInChI=1S/C19H15N3O2/c1-11-3-4-15-16(5-11)22-19(21-15)14(9-20)7-13-8-18-17(6-12(13)2)23-10-24-18/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyREBABABLFDNARI-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.97
Rot. Bonds2

About 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile

2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile (PubChem CID 3949677) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile
PubChem CID3949677
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3cc4c(cc3C)OCO4)[nH]c2c1
InChIInChI=1S/C19H15N3O2/c1-11-3-4-15-16(5-11)22-19(21-15)14(9-20)7-13-8-18-17(6-12(13)2)23-10-24-18/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyREBABABLFDNARI-UHFFFAOYSA-N
XLogP3.97
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2963882
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3153300
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537219
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135581319
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 124549615
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679
(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
CID 21208552
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661969

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile (CID 3949677) is 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The canonical SMILES for 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3cc4c(cc3C)OCO4)[nH]c2c1.
What is the InChIKey of 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The InChIKey is REBABABLFDNARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-11-3-4-15-16(5-11)22-19(21-15)14(9-20)7-13-8-18-17(6-12(13)2)23-10-24-18/h3-8H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile?
2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile has a molecular weight of 317.35 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 3949677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).