2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid

C10H11NO2 — CID 123906623

IUPAC2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
SMILESCC(=Cc1ccnc(C)c1)C(=O)O
InChIInChI=1S/C10H11NO2/c1-7(10(12)13)5-9-3-4-11-8(2)6-9/h3-6H,1-2H3,(H,12,13)
InChIKeyIAZBNVMCBXVEOD-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.88
Rot. Bonds2

About 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid

2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid (PubChem CID 123906623) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
PubChem CID123906623
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
SMILESCC(=Cc1ccnc(C)c1)C(=O)O
InChIInChI=1S/C10H11NO2/c1-7(10(12)13)5-9-3-4-11-8(2)6-9/h3-6H,1-2H3,(H,12,13)
InChIKeyIAZBNVMCBXVEOD-UHFFFAOYSA-N
XLogP1.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid (CID 123906623) is 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid is CC(=Cc1ccnc(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
The InChIKey is IAZBNVMCBXVEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7(10(12)13)5-9-3-4-11-8(2)6-9/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid?
2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-4-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 123906623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).