4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one

C13H14ClN3O2 — CID 168507487

IUPAC4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccc2nc(N3CC(CCl)CC3=O)[nH]c2c1
InChIInChI=1S/C13H14ClN3O2/c1-19-9-2-3-10-11(5-9)16-13(15-10)17-7-8(6-14)4-12(17)18/h2-3,5,8H,4,6-7H2,1H3,(H,15,16)
InChIKeyRVUCMYUSOPYUAK-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.16
Rot. Bonds3

About 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one

4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 168507487) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one
PubChem CID168507487
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccc2nc(N3CC(CCl)CC3=O)[nH]c2c1
InChIInChI=1S/C13H14ClN3O2/c1-19-9-2-3-10-11(5-9)16-13(15-10)17-7-8(6-14)4-12(17)18/h2-3,5,8H,4,6-7H2,1H3,(H,15,16)
InChIKeyRVUCMYUSOPYUAK-UHFFFAOYSA-N
XLogP2.16
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one (CID 168507487) is 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one is COc1ccc2nc(N3CC(CCl)CC3=O)[nH]c2c1.
What is the InChIKey of 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is RVUCMYUSOPYUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-19-9-2-3-10-11(5-9)16-13(15-10)17-7-8(6-14)4-12(17)18/h2-3,5,8H,4,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one?
4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 279.73 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168507487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).