N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide

C11H12ClN3O2 — CID 15946590

IUPACN-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide
SMILESO=C(CC(O)CCl)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C11H12ClN3O2/c12-6-7(16)5-10(17)15-11-13-8-3-1-2-4-9(8)14-11/h1-4,7,16H,5-6H2,(H2,13,14,15,17)
InChIKeyRRTQNSZIBZOGBD-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.49
Rot. Bonds4

About N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide

N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide (PubChem CID 15946590) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide
PubChem CID15946590
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC NameN-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide
SMILESO=C(CC(O)CCl)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C11H12ClN3O2/c12-6-7(16)5-10(17)15-11-13-8-3-1-2-4-9(8)14-11/h1-4,7,16H,5-6H2,(H2,13,14,15,17)
InChIKeyRRTQNSZIBZOGBD-UHFFFAOYSA-N
XLogP1.49
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide (CID 15946590) is N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide is O=C(CC(O)CCl)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide?
The InChIKey is RRTQNSZIBZOGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-6-7(16)5-10(17)15-11-13-8-3-1-2-4-9(8)14-11/h1-4,7,16H,5-6H2,(H2,13,14,15,17).
What are the key properties of N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide?
N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide has a molecular weight of 253.69 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4-chloro-3-hydroxybutanamide is sourced from PubChem (CID 15946590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).