5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one

C11H13ClN2O — CID 87983574

IUPAC5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(CCCCCl)cc2[nH]1
InChIInChI=1S/C11H13ClN2O/c12-6-2-1-3-8-4-5-9-10(7-8)14-11(15)13-9/h4-5,7H,1-3,6H2,(H2,13,14,15)
InChIKeyQICOXHROZDSNOB-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.42
Rot. Bonds4

About 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one

5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 87983574) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID87983574
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(CCCCCl)cc2[nH]1
InChIInChI=1S/C11H13ClN2O/c12-6-2-1-3-8-4-5-9-10(7-8)14-11(15)13-9/h4-5,7H,1-3,6H2,(H2,13,14,15)
InChIKeyQICOXHROZDSNOB-UHFFFAOYSA-N
XLogP2.42
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanehydrazide
CID 116846652
5-(fluoromethyl)-1,3-dihydrobenzimidazol-2-one
CID 70140559
2-chloro-N-methyl-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]acetamide
CID 115162212
5-[2-(3-hydroxypropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115217079
5-[2-[3-(methylamino)propylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115198026
3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid
CID 119350958
methyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoate
CID 22745227
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 111663080
1-(5-chloropentyl)-4-fluorobenzene
CID 57030730
4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
CID 115231960
methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide
CID 117043544
5-[(2-aminoethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115195337

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one (CID 87983574) is 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(CCCCCl)cc2[nH]1.
What is the InChIKey of 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QICOXHROZDSNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-6-2-1-3-8-4-5-9-10(7-8)14-11(15)13-9/h4-5,7H,1-3,6H2,(H2,13,14,15).
What are the key properties of 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one?
5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 224.69 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 87983574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).