2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole

C12H13ClN2O — CID 82334561

IUPAC2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(CCl)nc2cc(OC)ccc21
InChIInChI=1S/C12H13ClN2O/c1-3-6-15-11-5-4-9(16-2)7-10(11)14-12(15)8-13/h3-5,7H,1,6,8H2,2H3
InChIKeyVLRGJDDMEVADGU-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.97
Rot. Bonds4

About 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole

2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole (PubChem CID 82334561) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
PubChem CID82334561
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(CCl)nc2cc(OC)ccc21
InChIInChI=1S/C12H13ClN2O/c1-3-6-15-11-5-4-9(16-2)7-10(11)14-12(15)8-13/h3-5,7H,1,6,8H2,2H3
InChIKeyVLRGJDDMEVADGU-UHFFFAOYSA-N
XLogP2.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid
CID 82334264
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
CID 134084152
5-methoxy-1-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
CID 134083831
N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]-2-piperidin-1-ylethanamine
CID 134084141
3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline
CID 82334365
1-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)butan-1-amine
CID 82334391
1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine
CID 134084146
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520
2-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)-N-methylethanamine
CID 82334793
(1-ethyl-5-methoxybenzimidazol-2-yl)methanamine
CID 80503172
7-methoxy-1-prop-2-enylquinoxalin-2-one
CID 68810513
2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole
CID 82334898

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole (CID 82334561) is 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole is C=CCn1c(CCl)nc2cc(OC)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole?
The InChIKey is VLRGJDDMEVADGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-6-15-11-5-4-9(16-2)7-10(11)14-12(15)8-13/h3-5,7H,1,6,8H2,2H3.
What are the key properties of 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole?
2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole has a molecular weight of 236.70 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 82334561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).