(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile

C19H15Br2N3O — CID 18527079

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1c(Br)cc(Br)cc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15Br2N3O/c1-11(2)25-18-12(8-14(20)9-15(18)21)7-13(10-22)19-23-16-5-3-4-6-17(16)24-19/h3-9,11H,1-2H3,(H,23,24)/b13-7-
InChIKeyBGJUDKNXHKTMOA-QPEQYQDCSA-N
MW461.16 g/mol
LogP5.94
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 18527079) has the molecular formula C19H15Br2N3O and a molecular weight of 461.16 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID18527079
Molecular FormulaC19H15Br2N3O
Molecular Weight461.16 g/mol
Exact Mass458.96
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCC(C)Oc1c(Br)cc(Br)cc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15Br2N3O/c1-11(2)25-18-12(8-14(20)9-15(18)21)7-13(10-22)19-23-16-5-3-4-6-17(16)24-19/h3-9,11H,1-2H3,(H,23,24)/b13-7-
InChIKeyBGJUDKNXHKTMOA-QPEQYQDCSA-N
XLogP5.94
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.16
LogP ≤ 55.94
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

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-(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
2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile
CID 4294017
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(E)-3-(5-bromo-2-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5287094
2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3370361
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129
4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
CID 71950514
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile
CID 135607303

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile (CID 18527079) is (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile is CC(C)Oc1c(Br)cc(Br)cc1/C=C(/C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is BGJUDKNXHKTMOA-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H15Br2N3O/c1-11(2)25-18-12(8-14(20)9-15(18)21)7-13(10-22)19-23-16-5-3-4-6-17(16)24-19/h3-9,11H,1-2H3,(H,23,24)/b13-7-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 461.16 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 18527079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).