1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride

C11H13ClN2O2 — CID 86624645

IUPAC1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride
SMILESCl.O.O=Cc1nc2ccccc2n1C1CC1
InChIInChI=1S/C11H10N2O.ClH.H2O/c14-7-11-12-9-3-1-2-4-10(9)13(11)8-5-6-8;;/h1-4,7-8H,5-6H2;1H;1H2
InChIKeyLFASRGVLHDMOKW-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.78
Rot. Bonds2

About 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride

1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride (PubChem CID 86624645) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride.

Molecular Properties

Compound Name1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride
PubChem CID86624645
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride
SMILESCl.O.O=Cc1nc2ccccc2n1C1CC1
InChIInChI=1S/C11H10N2O.ClH.H2O/c14-7-11-12-9-3-1-2-4-10(9)13(11)8-5-6-8;;/h1-4,7-8H,5-6H2;1H;1H2
InChIKeyLFASRGVLHDMOKW-UHFFFAOYSA-N
XLogP1.78
TPSA66.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride?
The IUPAC name of 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride (CID 86624645) is 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride.
What is the SMILES notation for 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride?
The canonical SMILES for 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride is Cl.O.O=Cc1nc2ccccc2n1C1CC1.
What is the InChIKey of 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride?
The InChIKey is LFASRGVLHDMOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O.ClH.H2O/c14-7-11-12-9-3-1-2-4-10(9)13(11)8-5-6-8;;/h1-4,7-8H,5-6H2;1H;1H2.
What are the key properties of 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride?
1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride has a molecular weight of 240.69 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylbenzimidazole-2-carbaldehyde;hydrate;hydrochloride is sourced from PubChem (CID 86624645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).