1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide

C7H11N2O+ — CID 69022636

IUPAC1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide
SMILESC[N+]1=CC=C(C(N)=O)CC1
InChIInChI=1S/C7H10N2O/c1-9-4-2-6(3-5-9)7(8)10/h2,4H,3,5H2,1H3,(H-,8,10)/p+1
InChIKeyOCWHSRUBTAPWEJ-UHFFFAOYSA-O
MW139.18 g/mol
LogP-0.49
Rot. Bonds1

About 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide

1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide (PubChem CID 69022636) has the molecular formula C7H11N2O+ and a molecular weight of 139.18 g/mol. Its IUPAC name is 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide
PubChem CID69022636
Molecular FormulaC7H11N2O+
Molecular Weight139.18 g/mol
Exact Mass139.09
IUPAC Name1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide
SMILESC[N+]1=CC=C(C(N)=O)CC1
InChIInChI=1S/C7H10N2O/c1-9-4-2-6(3-5-9)7(8)10/h2,4H,3,5H2,1H3,(H-,8,10)/p+1
InChIKeyOCWHSRUBTAPWEJ-UHFFFAOYSA-O
XLogP-0.49
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide?
The IUPAC name of 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide (CID 69022636) is 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide is C[N+]1=CC=C(C(N)=O)CC1.
What is the InChIKey of 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide?
The InChIKey is OCWHSRUBTAPWEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O/c1-9-4-2-6(3-5-9)7(8)10/h2,4H,3,5H2,1H3,(H-,8,10)/p+1.
What are the key properties of 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide?
1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide has a molecular weight of 139.18 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dihydropyridin-1-ium-4-carboxamide is sourced from PubChem (CID 69022636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).