3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid

C9H10NO2+ — CID 4063756

IUPAC3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid
SMILESCc1ccc[n+](C=CC(=O)O)c1
InChIInChI=1S/C9H9NO2/c1-8-3-2-5-10(7-8)6-4-9(11)12/h2-7H,1H3/p+1
InChIKeyWJTLHYXECBTEAH-UHFFFAOYSA-O
MW164.18 g/mol
LogP0.84
Rot. Bonds2

About 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid

3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid (PubChem CID 4063756) has the molecular formula C9H10NO2+ and a molecular weight of 164.18 g/mol. Its IUPAC name is 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid
PubChem CID4063756
Molecular FormulaC9H10NO2+
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid
SMILESCc1ccc[n+](C=CC(=O)O)c1
InChIInChI=1S/C9H9NO2/c1-8-3-2-5-10(7-8)6-4-9(11)12/h2-7H,1H3/p+1
InChIKeyWJTLHYXECBTEAH-UHFFFAOYSA-O
XLogP0.84
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-pyridin-1-ium-1-ylprop-2-enoic acid bromide
CID 71832780
3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride
CID 2775422
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
cobalt(2+);hexakis(1-hydroxy-3-methylpyridin-1-ium)
CID 5148689
(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one
CID 6041695
acetic acid;benzene;ethane;toluene
CID 90764441
acetic acid;toluene;hydrate
CID 158738724
methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide
CID 126957621
acetic acid;ethane;toluene;yttrium
CID 158410874
oxaldehydic acid;1,3-xylene
CID 175563573
1-ethyl-3-methylpyridin-1-ium acetate
CID 171570517
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid (CID 4063756) is 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid is Cc1ccc[n+](C=CC(=O)O)c1.
What is the InChIKey of 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid?
The InChIKey is WJTLHYXECBTEAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9NO2/c1-8-3-2-5-10(7-8)6-4-9(11)12/h2-7H,1H3/p+1.
What are the key properties of 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid?
3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid has a molecular weight of 164.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid is sourced from PubChem (CID 4063756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).