1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane

C11H17ClN2O — CID 174957258

IUPAC1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane
SMILESCCCCCl.O=C1NC2=CC=CCC2N1
InChIInChI=1S/C7H8N2O.C4H9Cl/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-3-4-5/h1-3,6H,4H2,(H2,8,9,10);2-4H2,1H3
InChIKeySKEJRAYPJJTAFH-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.54
Rot. Bonds2

About 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane

1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane (PubChem CID 174957258) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane.

Molecular Properties

Compound Name1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane
PubChem CID174957258
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane
SMILESCCCCCl.O=C1NC2=CC=CCC2N1
InChIInChI=1S/C7H8N2O.C4H9Cl/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-3-4-5/h1-3,6H,4H2,(H2,8,9,10);2-4H2,1H3
InChIKeySKEJRAYPJJTAFH-UHFFFAOYSA-N
XLogP2.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane?
The IUPAC name of 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane (CID 174957258) is 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane.
What is the SMILES notation for 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane?
The canonical SMILES for 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane is CCCCCl.O=C1NC2=CC=CCC2N1.
What is the InChIKey of 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane?
The InChIKey is SKEJRAYPJJTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.C4H9Cl/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-3-4-5/h1-3,6H,4H2,(H2,8,9,10);2-4H2,1H3.
What are the key properties of 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane?
1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane has a molecular weight of 228.72 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane is sourced from PubChem (CID 174957258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).