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

C10H9NO4 — CID 169460728

IUPAC3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)ccn1
InChIInChI=1S/C10H9NO4/c1-15-10(14)8-6-7(4-5-11-8)2-3-9(12)13/h2-6H,1H3,(H,12,13)
InChIKeyREQCYMUVQBHYGE-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.97
Rot. Bonds3

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

3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid (PubChem CID 169460728) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
PubChem CID169460728
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
SMILESCOC(=O)c1cc(C=CC(=O)O)ccn1
InChIInChI=1S/C10H9NO4/c1-15-10(14)8-6-7(4-5-11-8)2-3-9(12)13/h2-6H,1H3,(H,12,13)
InChIKeyREQCYMUVQBHYGE-UHFFFAOYSA-N
XLogP0.97
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
CID 66811759
methyl 4-methylpyridine-2-carboxylate
CID 10920693
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate
CID 170490901
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822187
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
methyl 4-aminopyridine-2-carboxylate
CID 3759117
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
3-(2-methoxycarbonyl-1H-indol-6-yl)prop-2-enoic acid
CID 169461056

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid (CID 169460728) is 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid is COC(=O)c1cc(C=CC(=O)O)ccn1.
What is the InChIKey of 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid?
The InChIKey is REQCYMUVQBHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10(14)8-6-7(4-5-11-8)2-3-9(12)13/h2-6H,1H3,(H,12,13).
What are the key properties of 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid?
3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid has a molecular weight of 207.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 169460728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).