2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole

C13H13ClN2 — CID 123996924

IUPAC2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole
SMILESCC=C(Cl)/C(=C\C)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H13ClN2/c1-3-9(10(14)4-2)13-15-11-7-5-6-8-12(11)16-13/h3-8H,1-2H3,(H,15,16)/b9-3+,10-4?
InChIKeyJGXXTSJBWSCESU-LSTJWXOYSA-N
MW232.71 g/mol
LogP4.11
Rot. Bonds2

About 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole

2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole (PubChem CID 123996924) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole
PubChem CID123996924
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole
SMILESCC=C(Cl)/C(=C\C)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H13ClN2/c1-3-9(10(14)4-2)13-15-11-7-5-6-8-12(11)16-13/h3-8H,1-2H3,(H,15,16)/b9-3+,10-4?
InChIKeyJGXXTSJBWSCESU-LSTJWXOYSA-N
XLogP4.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 70019507
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
N-[(1E)-3-(1H-benzimidazol-2-yl)-1-(methylamino)penta-1,3-dien-2-yl]-2,6-difluorobenzamide
CID 143600802
2-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]-1H-benzimidazole
CID 143057753
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
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CID 21114230
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CID 66489792

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole (CID 123996924) is 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole is CC=C(Cl)/C(=C\C)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole?
The InChIKey is JGXXTSJBWSCESU-LSTJWXOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-3-9(10(14)4-2)13-15-11-7-5-6-8-12(11)16-13/h3-8H,1-2H3,(H,15,16)/b9-3+,10-4?.
What are the key properties of 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole?
2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole has a molecular weight of 232.71 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4-chlorohexa-2,4-dien-3-yl]-1H-benzimidazole is sourced from PubChem (CID 123996924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).