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

C7H10ClNO — CID 87264994

IUPAC1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride
SMILESC[N+]1(C=O)C=CC=CC1.[Cl-]
InChIInChI=1S/C7H10NO.ClH/c1-8(7-9)5-3-2-4-6-8;/h2-5,7H,6H2,1H3;1H/q+1;/p-1
InChIKeySPANWYRAXDECQJ-UHFFFAOYSA-M
MW159.62 g/mol
LogP-2.32
Rot. Bonds1

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

1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride (PubChem CID 87264994) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride.

Molecular Properties

Compound Name1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride
PubChem CID87264994
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride
SMILESC[N+]1(C=O)C=CC=CC1.[Cl-]
InChIInChI=1S/C7H10NO.ClH/c1-8(7-9)5-3-2-4-6-8;/h2-5,7H,6H2,1H3;1H/q+1;/p-1
InChIKeySPANWYRAXDECQJ-UHFFFAOYSA-M
XLogP-2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 5-2.32
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 chloride?
The IUPAC name of 1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride (CID 87264994) is 1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride.
What is the SMILES notation for 1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride?
The canonical SMILES for 1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride is C[N+]1(C=O)C=CC=CC1.[Cl-].
What is the InChIKey of 1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride?
The InChIKey is SPANWYRAXDECQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10NO.ClH/c1-8(7-9)5-3-2-4-6-8;/h2-5,7H,6H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride?
1-methyl-2H-pyridin-1-ium-1-carbaldehyde chloride has a molecular weight of 159.62 g/mol, XLogP of -2.32, 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 chloride is sourced from PubChem (CID 87264994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).