3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid

C16H12N2O4 — CID 66811759

IUPAC3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccnc(-c2cc(C=CC(=O)O)ccn2)c1
InChIInChI=1S/C16H12N2O4/c19-15(20)3-1-11-5-7-17-13(9-11)14-10-12(6-8-18-14)2-4-16(21)22/h1-10H,(H,19,20)(H,21,22)
InChIKeyBGCBZIDRQDDEPO-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.34
Rot. Bonds5

About 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid

3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid (PubChem CID 66811759) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
PubChem CID66811759
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccnc(-c2cc(C=CC(=O)O)ccn2)c1
InChIInChI=1S/C16H12N2O4/c19-15(20)3-1-11-5-7-17-13(9-11)14-10-12(6-8-18-14)2-4-16(21)22/h1-10H,(H,19,20)(H,21,22)
InChIKeyBGCBZIDRQDDEPO-UHFFFAOYSA-N
XLogP2.34
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-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-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
CID 169460728
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
tris(4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine);ruthenium
CID 156734955
4-(2-pyridin-4-ylethenyl)-2-[4-[(E)-2-pyridin-4-ylethenyl]-2-pyridinyl]pyridine
CID 154284100
(E)-3-[2-(1,1-dioxothiazinan-2-yl)-4-pyridinyl]prop-2-enoic acid
CID 102822206
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
(E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid
CID 107410945
(E)-3-[2-[(3-fluorobenzoyl)amino]-4-pyridinyl]prop-2-enoic acid
CID 102822099
(E)-3-(1,3-benzoxazol-6-yl)prop-2-enoic acid
CID 82490854
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid (CID 66811759) is 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccnc(-c2cc(C=CC(=O)O)ccn2)c1.
What is the InChIKey of 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid?
The InChIKey is BGCBZIDRQDDEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-15(20)3-1-11-5-7-17-13(9-11)14-10-12(6-8-18-14)2-4-16(21)22/h1-10H,(H,19,20)(H,21,22).
What are the key properties of 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid?
3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-carboxyethenyl)-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 66811759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).