1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde

C12H17NO — CID 43476950

IUPAC1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde
SMILESCC1CCCC(n2cccc2C=O)C1
InChIInChI=1S/C12H17NO/c1-10-4-2-5-11(8-10)13-7-3-6-12(13)9-14/h3,6-7,9-11H,2,4-5,8H2,1H3
InChIKeyLOJASCASRHHPHV-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.05
Rot. Bonds2

About 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde

1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde (PubChem CID 43476950) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde
PubChem CID43476950
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde
SMILESCC1CCCC(n2cccc2C=O)C1
InChIInChI=1S/C12H17NO/c1-10-4-2-5-11(8-10)13-7-3-6-12(13)9-14/h3,6-7,9-11H,2,4-5,8H2,1H3
InChIKeyLOJASCASRHHPHV-UHFFFAOYSA-N
XLogP3.05
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-methylcyclohexyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde (CID 43476950) is 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde is CC1CCCC(n2cccc2C=O)C1.
What is the InChIKey of 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde?
The InChIKey is LOJASCASRHHPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10-4-2-5-11(8-10)13-7-3-6-12(13)9-14/h3,6-7,9-11H,2,4-5,8H2,1H3.
What are the key properties of 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde?
1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde has a molecular weight of 191.27 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 43476950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).