2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid

C27H21N3O4 — CID 174421018

IUPAC2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C=Cc2ccccc2)n1.O=[N+]([O-])c1cccc(C=Cc2ccccn2)c1
InChIInChI=1S/C14H11NO2.C13H10N2O2/c16-14(17)13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11;16-15(17)13-6-3-4-11(10-13)7-8-12-5-1-2-9-14-12/h1-10H,(H,16,17);1-10H
InChIKeyLSQOFTXYBVDTJK-UHFFFAOYSA-N
MW451.48 g/mol
LogP6.11
Rot. Bonds6

About 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid

2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid (PubChem CID 174421018) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid
PubChem CID174421018
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C=Cc2ccccc2)n1.O=[N+]([O-])c1cccc(C=Cc2ccccn2)c1
InChIInChI=1S/C14H11NO2.C13H10N2O2/c16-14(17)13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11;16-15(17)13-6-3-4-11(10-13)7-8-12-5-1-2-9-14-12/h1-10H,(H,16,17);1-10H
InChIKeyLSQOFTXYBVDTJK-UHFFFAOYSA-N
XLogP6.11
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic 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

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
6-nitro-2-(2-phenylethenyl)quinoline
CID 54158128
1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
CID 54092816
benzoic acid;3-nitrobenzaldehyde
CID 174639246
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
2-(2-phenylethenyl)pyridine isocyanate
CID 86740696
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid?
The IUPAC name of 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid (CID 174421018) is 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(C=Cc2ccccc2)n1.O=[N+]([O-])c1cccc(C=Cc2ccccn2)c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid?
The InChIKey is LSQOFTXYBVDTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2.C13H10N2O2/c16-14(17)13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11;16-15(17)13-6-3-4-11(10-13)7-8-12-5-1-2-9-14-12/h1-10H,(H,16,17);1-10H.
What are the key properties of 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid?
2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)ethenyl]pyridine;6-(2-phenylethenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 174421018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).