5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one

C9H9ClN2O — CID 61083756

IUPAC5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(Cl)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C9H9ClN2O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,1H3,(H2,11,12,13)
InChIKeyOELFWZBDFQRDJJ-UHFFFAOYSA-N
MW196.64 g/mol
LogP2.16
Rot. Bonds1

About 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one

5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 61083756) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID61083756
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(Cl)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C9H9ClN2O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,1H3,(H2,11,12,13)
InChIKeyOELFWZBDFQRDJJ-UHFFFAOYSA-N
XLogP2.16
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(dimethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 116914662
5-(1-amino-2-methylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 43186831
5-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283003
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61086586
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
5-[chloro-(3,5-dibromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 107980822
5-(1-amino-3-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 43186846
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
5-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325
5-[chloro-(2-methylfuran-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61085783
5-[3-methyl-1-(methylamino)butan-2-yl]-1,3-dihydrobenzimidazol-2-one
CID 116964358

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one (CID 61083756) is 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one is CC(Cl)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OELFWZBDFQRDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,1H3,(H2,11,12,13).
What are the key properties of 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one?
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 196.64 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 61083756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).