(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C19H16BrN3O — CID 5338602

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCCOc1ccc(Br)cc1/C=C(\C#N)c1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C19H16BrN3O/c1-3-24-18-7-5-15(20)10-13(18)9-14(11-21)19-22-16-6-4-12(2)8-17(16)23-19/h4-10H,3H2,1-2H3,(H,22,23)/b14-9+
InChIKeyNRBGQOGRTZQHMJ-NTEUORMPSA-N
MW382.26 g/mol
LogP5.10
Rot. Bonds4

About (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5338602) has the molecular formula C19H16BrN3O and a molecular weight of 382.26 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID5338602
Molecular FormulaC19H16BrN3O
Molecular Weight382.26 g/mol
Exact Mass381.05
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCCOc1ccc(Br)cc1/C=C(\C#N)c1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C19H16BrN3O/c1-3-24-18-7-5-15(20)10-13(18)9-14(11-21)19-22-16-6-4-12(2)8-17(16)23-19/h4-10H,3H2,1-2H3,(H,22,23)/b14-9+
InChIKeyNRBGQOGRTZQHMJ-NTEUORMPSA-N
XLogP5.10
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.26
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379362
(E)-3-(5-bromo-2-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5287094
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115
(Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126378533
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 22303578
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5286882
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126377990
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289996
(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534900
2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126377820
(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 (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5338602) is (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is CCOc1ccc(Br)cc1/C=C(\C#N)c1nc2ccc(C)cc2[nH]1.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is NRBGQOGRTZQHMJ-NTEUORMPSA-N. The full InChI is InChI=1S/C19H16BrN3O/c1-3-24-18-7-5-15(20)10-13(18)9-14(11-21)19-22-16-6-4-12(2)8-17(16)23-19/h4-10H,3H2,1-2H3,(H,22,23)/b14-9+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 382.26 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5338602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).