ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate

C14H14ClN3O2 — CID 104719511

IUPACethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C14H14ClN3O2/c1-3-20-14(19)9(2)18-11-6-4-5-10(8-16)13(11)17-12(18)7-15/h4-6,9H,3,7H2,1-2H3
InChIKeyVKWBSXXYAGIKRK-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.77
Rot. Bonds4

About ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate

ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate (PubChem CID 104719511) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
PubChem CID104719511
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Nameethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C14H14ClN3O2/c1-3-20-14(19)9(2)18-11-6-4-5-10(8-16)13(11)17-12(18)7-15/h4-6,9H,3,7H2,1-2H3
InChIKeyVKWBSXXYAGIKRK-UHFFFAOYSA-N
XLogP2.77
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
CID 104719500
2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
CID 104719189
2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719787
2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
CID 104719527
2-(chloromethyl)-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carbonitrile
CID 104719490
2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile
CID 104719380
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]propanamide
CID 113393109
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
CID 104719626
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate (CID 104719511) is ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate is CCOC(=O)C(C)n1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate?
The InChIKey is VKWBSXXYAGIKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-3-20-14(19)9(2)18-11-6-4-5-10(8-16)13(11)17-12(18)7-15/h4-6,9H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate?
ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate has a molecular weight of 291.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate is sourced from PubChem (CID 104719511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).