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

C18H13N3O3 — CID 3153300

IUPAC2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCOc1cc2c(cc1C=C(C#N)c1nc3ccccc3[nH]1)OCO2
InChIInChI=1S/C18H13N3O3/c1-22-15-8-17-16(23-10-24-17)7-11(15)6-12(9-19)18-20-13-4-2-3-5-14(13)21-18/h2-8H,10H2,1H3,(H,20,21)
InChIKeySOHCPSWIYWPDIY-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.36
Rot. Bonds3

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

2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile (PubChem CID 3153300) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
PubChem CID3153300
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCOc1cc2c(cc1C=C(C#N)c1nc3ccccc3[nH]1)OCO2
InChIInChI=1S/C18H13N3O3/c1-22-15-8-17-16(23-10-24-17)7-11(15)6-12(9-19)18-20-13-4-2-3-5-14(13)21-18/h2-8H,10H2,1H3,(H,20,21)
InChIKeySOHCPSWIYWPDIY-UHFFFAOYSA-N
XLogP3.36
TPSA80.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3949677
4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
CID 71950514
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile
CID 7911627
2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile
CID 2966921
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3575268
(E)-2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5289680

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile (CID 3153300) is 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile is COc1cc2c(cc1C=C(C#N)c1nc3ccccc3[nH]1)OCO2.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The InChIKey is SOHCPSWIYWPDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-22-15-8-17-16(23-10-24-17)7-11(15)6-12(9-19)18-20-13-4-2-3-5-14(13)21-18/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile has a molecular weight of 319.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 3153300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).