(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C19H16BrN3O3 — CID 126395813

IUPAC(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(/C(C#N)=C\c3cc(OC)c(OC)cc3Br)[nH]c2c1
InChIInChI=1S/C19H16BrN3O3/c1-24-13-4-5-15-16(8-13)23-19(22-15)12(10-21)6-11-7-17(25-2)18(26-3)9-14(11)20/h4-9H,1-3H3,(H,22,23)/b12-6-
InChIKeyIQZYYSBSRFYHQV-SDQBBNPISA-N
MW414.26 g/mol
LogP4.42
Rot. Bonds5

About (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126395813) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID126395813
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccc2nc(/C(C#N)=C\c3cc(OC)c(OC)cc3Br)[nH]c2c1
InChIInChI=1S/C19H16BrN3O3/c1-24-13-4-5-15-16(8-13)23-19(22-15)12(10-21)6-11-7-17(25-2)18(26-3)9-14(11)20/h4-9H,1-3H3,(H,22,23)/b12-6-
InChIKeyIQZYYSBSRFYHQV-SDQBBNPISA-N
XLogP4.42
TPSA80.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.42
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)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 17272411
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124553348
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3324695
(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6240576
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4679759
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720
(Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126394736
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126395813) is (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3cc(OC)c(OC)cc3Br)[nH]c2c1.
What is the InChIKey of (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is IQZYYSBSRFYHQV-SDQBBNPISA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-24-13-4-5-15-16(8-13)23-19(22-15)12(10-21)6-11-7-17(25-2)18(26-3)9-14(11)20/h4-9H,1-3H3,(H,22,23)/b12-6-.
What are the key properties of (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 414.26 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126395813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).