[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate

C22H22ClN3O3 — CID 137098467

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate
SMILESN#CC(=C(O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22ClN3O3/c23-22-8-13-5-14(9-22)7-21(6-13,12-22)20(28)29-11-18(27)15(10-24)19-25-16-3-1-2-4-17(16)26-19/h1-4,13-14,27H,5-9,11-12H2,(H,25,26)
InChIKeyLOPBMYUIWRHCDM-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.48
Rot. Bonds4

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate (PubChem CID 137098467) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate
PubChem CID137098467
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate
SMILESN#CC(=C(O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22ClN3O3/c23-22-8-13-5-14(9-22)7-21(6-13,12-22)20(28)29-11-18(27)15(10-24)19-25-16-3-1-2-4-17(16)26-19/h1-4,13-14,27H,5-9,11-12H2,(H,25,26)
InChIKeyLOPBMYUIWRHCDM-UHFFFAOYSA-N
XLogP4.48
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate (CID 137098467) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate is N#CC(=C(O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)c1nc2ccccc2[nH]1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate?
The InChIKey is LOPBMYUIWRHCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-22-8-13-5-14(9-22)7-21(6-13,12-22)20(28)29-11-18(27)15(10-24)19-25-16-3-1-2-4-17(16)26-19/h1-4,13-14,27H,5-9,11-12H2,(H,25,26).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 137098467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).