3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione

C14H13Cl2N3O2 — CID 104838380

IUPAC3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCC(Cl)c1nc2c(Cl)cccc2n1C1CC(=O)N(C)C1=O
InChIInChI=1S/C14H13Cl2N3O2/c1-7(15)13-17-12-8(16)4-3-5-9(12)19(13)10-6-11(20)18(2)14(10)21/h3-5,7,10H,6H2,1-2H3
InChIKeyHCPWHNKMXCEDPT-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.92
Rot. Bonds2

About 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione

3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione (PubChem CID 104838380) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione
PubChem CID104838380
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCC(Cl)c1nc2c(Cl)cccc2n1C1CC(=O)N(C)C1=O
InChIInChI=1S/C14H13Cl2N3O2/c1-7(15)13-17-12-8(16)4-3-5-9(12)19(13)10-6-11(20)18(2)14(10)21/h3-5,7,10H,6H2,1-2H3
InChIKeyHCPWHNKMXCEDPT-UHFFFAOYSA-N
XLogP2.92
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione (CID 104838380) is 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione is CC(Cl)c1nc2c(Cl)cccc2n1C1CC(=O)N(C)C1=O.
What is the InChIKey of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is HCPWHNKMXCEDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-7(15)13-17-12-8(16)4-3-5-9(12)19(13)10-6-11(20)18(2)14(10)21/h3-5,7,10H,6H2,1-2H3.
What are the key properties of 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione?
3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 326.18 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 104838380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).