1-methyl-2H-pyridin-1-ium-1-carbaldehyde

C7H10NO+ — CID 87264995

IUPAC1-methyl-2H-pyridin-1-ium-1-carbaldehyde
SMILESC[N+]1(C=O)C=CC=CC1
InChIInChI=1S/C7H10NO/c1-8(7-9)5-3-2-4-6-8/h2-5,7H,6H2,1H3/q+1
InChIKeyPQFMQRXXCGNIOG-UHFFFAOYSA-N
MW124.16 g/mol
LogP0.67
Rot. Bonds1

About 1-methyl-2H-pyridin-1-ium-1-carbaldehyde

1-methyl-2H-pyridin-1-ium-1-carbaldehyde (PubChem CID 87264995) has the molecular formula C7H10NO+ and a molecular weight of 124.16 g/mol. Its IUPAC name is 1-methyl-2H-pyridin-1-ium-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2H-pyridin-1-ium-1-carbaldehyde
PubChem CID87264995
Molecular FormulaC7H10NO+
Molecular Weight124.16 g/mol
Exact Mass124.08
IUPAC Name1-methyl-2H-pyridin-1-ium-1-carbaldehyde
SMILESC[N+]1(C=O)C=CC=CC1
InChIInChI=1S/C7H10NO/c1-8(7-9)5-3-2-4-6-8/h2-5,7H,6H2,1H3/q+1
InChIKeyPQFMQRXXCGNIOG-UHFFFAOYSA-N
XLogP0.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2H-pyridin-1-ium-1-carbaldehyde?
The IUPAC name of 1-methyl-2H-pyridin-1-ium-1-carbaldehyde (CID 87264995) is 1-methyl-2H-pyridin-1-ium-1-carbaldehyde.
What is the SMILES notation for 1-methyl-2H-pyridin-1-ium-1-carbaldehyde?
The canonical SMILES for 1-methyl-2H-pyridin-1-ium-1-carbaldehyde is C[N+]1(C=O)C=CC=CC1.
What is the InChIKey of 1-methyl-2H-pyridin-1-ium-1-carbaldehyde?
The InChIKey is PQFMQRXXCGNIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO/c1-8(7-9)5-3-2-4-6-8/h2-5,7H,6H2,1H3/q+1.
What are the key properties of 1-methyl-2H-pyridin-1-ium-1-carbaldehyde?
1-methyl-2H-pyridin-1-ium-1-carbaldehyde has a molecular weight of 124.16 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2H-pyridin-1-ium-1-carbaldehyde is sourced from PubChem (CID 87264995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).