1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid

C12H17NO2 — CID 82283460

IUPAC1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc[nH]c2)CCCCC1
InChIInChI=1S/C12H17NO2/c14-11(15)12(5-2-1-3-6-12)8-10-4-7-13-9-10/h4,7,9,13H,1-3,5-6,8H2,(H,14,15)
InChIKeyXKYALYKFNUHZAA-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.59
Rot. Bonds3

About 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid

1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 82283460) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID82283460
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc[nH]c2)CCCCC1
InChIInChI=1S/C12H17NO2/c14-11(15)12(5-2-1-3-6-12)8-10-4-7-13-9-10/h4,7,9,13H,1-3,5-6,8H2,(H,14,15)
InChIKeyXKYALYKFNUHZAA-UHFFFAOYSA-N
XLogP2.59
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid (CID 82283460) is 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2cc[nH]c2)CCCCC1.
What is the InChIKey of 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is XKYALYKFNUHZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-11(15)12(5-2-1-3-6-12)8-10-4-7-13-9-10/h4,7,9,13H,1-3,5-6,8H2,(H,14,15).
What are the key properties of 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid?
1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 207.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-3-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82283460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).