4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one

C14H16ClN3O2 — CID 106187966

IUPAC4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one
SMILESCOc1ccc2nc(C(C)Cl)n(C3CNC(=O)C3)c2c1
InChIInChI=1S/C14H16ClN3O2/c1-8(15)14-17-11-4-3-10(20-2)6-12(11)18(14)9-5-13(19)16-7-9/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,19)
InChIKeyUBFYVNURBWVDFL-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.41
Rot. Bonds3

About 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one

4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one (PubChem CID 106187966) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one
PubChem CID106187966
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one
SMILESCOc1ccc2nc(C(C)Cl)n(C3CNC(=O)C3)c2c1
InChIInChI=1S/C14H16ClN3O2/c1-8(15)14-17-11-4-3-10(20-2)6-12(11)18(14)9-5-13(19)16-7-9/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,19)
InChIKeyUBFYVNURBWVDFL-UHFFFAOYSA-N
XLogP2.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one
CID 106187893
4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]pyrrolidin-2-one
CID 106187766
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
6-chloro-2-(1-chloroethyl)-1-cyclobutylbenzimidazole
CID 115471442
4-(2-amino-6-bromobenzimidazol-1-yl)pyrrolidin-2-one
CID 106186768
2-(1-chloroethyl)-1-(6-oxopiperidin-3-yl)benzimidazole-4-carbonitrile
CID 104719697
2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole
CID 107419705
2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
CID 104715476
2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
CID 104715434
2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole
CID 80609587
2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
CID 63545031
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one (CID 106187966) is 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one is COc1ccc2nc(C(C)Cl)n(C3CNC(=O)C3)c2c1.
What is the InChIKey of 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one?
The InChIKey is UBFYVNURBWVDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-8(15)14-17-11-4-3-10(20-2)6-12(11)18(14)9-5-13(19)16-7-9/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,19).
What are the key properties of 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one?
4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one has a molecular weight of 293.75 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 106187966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).