2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid

C17H16N2O3 — CID 91422896

IUPAC2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESCc1ccc(C=CC(=O)Nc2ncccc2C(=O)O)cc1C
InChIInChI=1S/C17H16N2O3/c1-11-5-6-13(10-12(11)2)7-8-15(20)19-16-14(17(21)22)4-3-9-18-16/h3-10H,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyIGWUCRJAXVRNJA-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.05
Rot. Bonds4

About 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid

2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid (PubChem CID 91422896) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
PubChem CID91422896
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
SMILESCc1ccc(C=CC(=O)Nc2ncccc2C(=O)O)cc1C
InChIInChI=1S/C17H16N2O3/c1-11-5-6-13(10-12(11)2)7-8-15(20)19-16-14(17(21)22)4-3-9-18-16/h3-10H,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyIGWUCRJAXVRNJA-UHFFFAOYSA-N
XLogP3.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 77003732
(E)-3-(4-hydroxyphenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 84553243
2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 77003733
(E)-3-(3-fluorophenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 84554139
3-(4-tert-butylphenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 3700792
2-[(5-chloro-2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 82881193
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 154762797
2-[(3-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 738391
2-[[(E)-3-(3-ethoxy-4-methylphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-ethoxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid;methane
CID 159660841
5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
2-[(2-methyl-5-methylsulfanylbenzoyl)amino]pyridine-3-carboxylic acid
CID 63652866

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid (CID 91422896) is 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid is Cc1ccc(C=CC(=O)Nc2ncccc2C(=O)O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid?
The InChIKey is IGWUCRJAXVRNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-5-6-13(10-12(11)2)7-8-15(20)19-16-14(17(21)22)4-3-9-18-16/h3-10H,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid?
2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)prop-2-enoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 91422896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).