carbanide;1-methylpyridin-1-ium-3-carboxylic acid

C8H11NO2 — CID 167588121

IUPACcarbanide;1-methylpyridin-1-ium-3-carboxylic acid
SMILESC[n+]1cccc(C(=O)O)c1.[CH3-]
InChIInChI=1S/C7H7NO2.CH3/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H3/q;-1/p+1
InChIKeyIBHLTVKEQUCGMV-UHFFFAOYSA-O
MW153.18 g/mol
LogP0.66
Rot. Bonds1

About carbanide;1-methylpyridin-1-ium-3-carboxylic acid

carbanide;1-methylpyridin-1-ium-3-carboxylic acid (PubChem CID 167588121) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is carbanide;1-methylpyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Namecarbanide;1-methylpyridin-1-ium-3-carboxylic acid
PubChem CID167588121
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namecarbanide;1-methylpyridin-1-ium-3-carboxylic acid
SMILESC[n+]1cccc(C(=O)O)c1.[CH3-]
InChIInChI=1S/C7H7NO2.CH3/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H3/q;-1/p+1
InChIKeyIBHLTVKEQUCGMV-UHFFFAOYSA-O
XLogP0.66
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
CID 44890118
1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate
CID 162079726
1-sulfidopyridin-1-ium-3-carboxylic acid
CID 141277783
propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 24844699
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
(NZ)-N-[1-(1-methylpyridin-1-ium-3-yl)ethylidene]hydroxylamine iodide
CID 54606207
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2,2-dimethylpropanoate
CID 163204268
1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
CID 66602287
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044

Frequently Asked Questions

What is the IUPAC name of carbanide;1-methylpyridin-1-ium-3-carboxylic acid?
The IUPAC name of carbanide;1-methylpyridin-1-ium-3-carboxylic acid (CID 167588121) is carbanide;1-methylpyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for carbanide;1-methylpyridin-1-ium-3-carboxylic acid?
The canonical SMILES for carbanide;1-methylpyridin-1-ium-3-carboxylic acid is C[n+]1cccc(C(=O)O)c1.[CH3-].
What is the InChIKey of carbanide;1-methylpyridin-1-ium-3-carboxylic acid?
The InChIKey is IBHLTVKEQUCGMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7NO2.CH3/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H3/q;-1/p+1.
What are the key properties of carbanide;1-methylpyridin-1-ium-3-carboxylic acid?
carbanide;1-methylpyridin-1-ium-3-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-methylpyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 167588121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).