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

C20H18BrN3O2 — CID 110531734

IUPAC(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(Br)cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OC
InChIInChI=1S/C20H18BrN3O2/c1-11-5-16-17(6-12(11)2)24-20(23-16)14(10-22)7-13-8-15(21)9-18(25-3)19(13)26-4/h5-9H,1-4H3,(H,23,24)/b14-7-
InChIKeyQTLSAYGAVRSMFK-AUWJEWJLSA-N
MW412.29 g/mol
LogP5.02
Rot. Bonds4

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

(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110531734) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID110531734
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(Br)cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OC
InChIInChI=1S/C20H18BrN3O2/c1-11-5-16-17(6-12(11)2)24-20(23-16)14(10-22)7-13-8-15(21)9-18(25-3)19(13)26-4/h5-9H,1-4H3,(H,23,24)/b14-7-
InChIKeyQTLSAYGAVRSMFK-AUWJEWJLSA-N
XLogP5.02
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.02
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

(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110530986
(E)-3-(5-bromo-1H-indol-3-yl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135678653
3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2983270
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
2-[2-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]acetic acid
CID 2980453
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 110531139
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110533604
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 110531734) is (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cc(Br)cc(/C=C(/C#N)c2nc3cc(C)c(C)cc3[nH]2)c1OC.
What is the InChIKey of (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is QTLSAYGAVRSMFK-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-11-5-16-17(6-12(11)2)24-20(23-16)14(10-22)7-13-8-15(21)9-18(25-3)19(13)26-4/h5-9H,1-4H3,(H,23,24)/b14-7-.
What are the key properties of (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 412.29 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110531734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).