1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde

C12H17NO3 — CID 123817939

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCCC1(C=O)n1c(O)ccc1O
InChIInChI=1S/C12H17NO3/c1-9-4-2-3-7-12(9,8-14)13-10(15)5-6-11(13)16/h5-6,8-9,15-16H,2-4,7H2,1H3
InChIKeyMGVIYVKLHRGQEK-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.00
Rot. Bonds2

About 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde

1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde (PubChem CID 123817939) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde
PubChem CID123817939
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCCC1(C=O)n1c(O)ccc1O
InChIInChI=1S/C12H17NO3/c1-9-4-2-3-7-12(9,8-14)13-10(15)5-6-11(13)16/h5-6,8-9,15-16H,2-4,7H2,1H3
InChIKeyMGVIYVKLHRGQEK-UHFFFAOYSA-N
XLogP2.00
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde (CID 123817939) is 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde is CC1CCCCC1(C=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde?
The InChIKey is MGVIYVKLHRGQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-4-2-3-7-12(9,8-14)13-10(15)5-6-11(13)16/h5-6,8-9,15-16H,2-4,7H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde?
1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde has a molecular weight of 223.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-2-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 123817939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).