(E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate

C17H12N3O4- — CID 7023676

IUPAC(E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
SMILESCc1cccn2c(/C=C/C(=O)[O-])c(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C17H13N3O4/c1-11-4-3-9-19-14(7-8-15(21)22)16(18-17(11)19)12-5-2-6-13(10-12)20(23)24/h2-10H,1H3,(H,21,22)/p-1/b8-7+
InChIKeyIWBZHEROSCGDQL-BQYQJAHWSA-M
MW322.30 g/mol
LogP1.98
Rot. Bonds4

About (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate

(E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate (PubChem CID 7023676) has the molecular formula C17H12N3O4- and a molecular weight of 322.30 g/mol. Its IUPAC name is (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
PubChem CID7023676
Molecular FormulaC17H12N3O4-
Molecular Weight322.30 g/mol
Exact Mass322.08
IUPAC Name(E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
SMILESCc1cccn2c(/C=C/C(=O)[O-])c(-c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C17H13N3O4/c1-11-4-3-9-19-14(7-8-15(21)22)16(18-17(11)19)12-5-2-6-13(10-12)20(23)24/h2-10H,1H3,(H,21,22)/p-1/b8-7+
InChIKeyIWBZHEROSCGDQL-BQYQJAHWSA-M
XLogP1.98
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(Z)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enamide
CID 170877528
3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 2759948
3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]propanoic acid
CID 39195720
(E)-3-[2-(4-methoxyphenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023674
(Z)-3-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 92908083
(E)-3-[2-(3-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023667
9-methyl-2-(3-nitroanilino)-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357430
2-(3-nitrophenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 2760202
3-(chloromethyl)-8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 82029739
(E)-3-[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023768
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]ethanamine
CID 28866412

Frequently Asked Questions

What is the IUPAC name of (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate?
The IUPAC name of (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate (CID 7023676) is (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate is Cc1cccn2c(/C=C/C(=O)[O-])c(-c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate?
The InChIKey is IWBZHEROSCGDQL-BQYQJAHWSA-M. The full InChI is InChI=1S/C17H13N3O4/c1-11-4-3-9-19-14(7-8-15(21)22)16(18-17(11)19)12-5-2-6-13(10-12)20(23)24/h2-10H,1H3,(H,21,22)/p-1/b8-7+.
What are the key properties of (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate?
(E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate has a molecular weight of 322.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate is sourced from PubChem (CID 7023676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).