methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate

C13H14Cl2N2O2 — CID 61292993

IUPACmethyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C13H14Cl2N2O2/c1-19-13(18)5-7-17-11-3-2-9(15)8-10(11)16-12(17)4-6-14/h2-3,8H,4-7H2,1H3
InChIKeyDKMKSWXIWZWHHS-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.03
Rot. Bonds5

About methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate

methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate (PubChem CID 61292993) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate
PubChem CID61292993
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Namemethyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C13H14Cl2N2O2/c1-19-13(18)5-7-17-11-3-2-9(15)8-10(11)16-12(17)4-6-14/h2-3,8H,4-7H2,1H3
InChIKeyDKMKSWXIWZWHHS-UHFFFAOYSA-N
XLogP3.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79378569
methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
CID 43659664
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
CID 82332498
5-chloro-2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole
CID 113450562
4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one
CID 82332544
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
5-chloro-2-(2-chloroethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 60902566
methyl 3-[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]propanoate
CID 79292098
5-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 63302249
3-[5-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]propan-1-ol
CID 46308571
methyl 3-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 139769291

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate (CID 61292993) is methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate is COC(=O)CCn1c(CCCl)nc2cc(Cl)ccc21.
What is the InChIKey of methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate?
The InChIKey is DKMKSWXIWZWHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2/c1-19-13(18)5-7-17-11-3-2-9(15)8-10(11)16-12(17)4-6-14/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate?
methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate has a molecular weight of 301.17 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 61292993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).