ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate

C16H20N2O3 — CID 81431080

IUPACethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3ccc(O)cc3[nH]2)CCCCC1
InChIInChI=1S/C16H20N2O3/c1-2-21-15(20)16(8-4-3-5-9-16)14-17-12-7-6-11(19)10-13(12)18-14/h6-7,10,19H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyCDDPKGRLGCGMAD-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.03
Rot. Bonds3

About ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate

ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 81431080) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate
PubChem CID81431080
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nc3ccc(O)cc3[nH]2)CCCCC1
InChIInChI=1S/C16H20N2O3/c1-2-21-15(20)16(8-4-3-5-9-16)14-17-12-7-6-11(19)10-13(12)18-14/h6-7,10,19H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyCDDPKGRLGCGMAD-UHFFFAOYSA-N
XLogP3.03
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate (CID 81431080) is ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2nc3ccc(O)cc3[nH]2)CCCCC1.
What is the InChIKey of ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is CDDPKGRLGCGMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-21-15(20)16(8-4-3-5-9-16)14-17-12-7-6-11(19)10-13(12)18-14/h6-7,10,19H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate?
ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-hydroxy-1H-benzimidazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 81431080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).