3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

C17H13N3O4 — CID 2759948

IUPAC3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCc1cccn2c(C=CC(=O)O)c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C17H13N3O4/c1-11-3-2-10-19-14(8-9-15(21)22)16(18-17(11)19)12-4-6-13(7-5-12)20(23)24/h2-10H,1H3,(H,21,22)
InChIKeyQJXASVLHQUKGRJ-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.32
Rot. Bonds4

About 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (PubChem CID 2759948) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
PubChem CID2759948
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESCc1cccn2c(C=CC(=O)O)c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C17H13N3O4/c1-11-3-2-10-19-14(8-9-15(21)22)16(18-17(11)19)12-4-6-13(7-5-12)20(23)24/h2-10H,1H3,(H,21,22)
InChIKeyQJXASVLHQUKGRJ-UHFFFAOYSA-N
XLogP3.32
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023676
(Z)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enamide
CID 170877528
(E)-3-[2-(4-methoxyphenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023674
3-(chloromethyl)-8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 82029739
3-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 2757080
2-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]ethanamine
CID 28866412
(Z)-3-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 92908083
(E)-1-[8-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-N-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]methanimine
CID 71625820
(E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid
CID 82453485
3-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 2760659
3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid
CID 39195720
8-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 112547843

Frequently Asked Questions

What is the IUPAC name of 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (CID 2759948) is 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is Cc1cccn2c(C=CC(=O)O)c(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is QJXASVLHQUKGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-11-3-2-10-19-14(8-9-15(21)22)16(18-17(11)19)12-4-6-13(7-5-12)20(23)24/h2-10H,1H3,(H,21,22).
What are the key properties of 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 323.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 2759948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).