(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate

C17H16N4O4 — CID 27187833

IUPAC(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2cn3cccc(C)c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c1-11-4-3-7-20-9-13(19-16(11)20)10-25-17(22)12-5-6-14(18-2)15(8-12)21(23)24/h3-9,18H,10H2,1-2H3
InChIKeySXLFRHUJIBOAGH-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.95
Rot. Bonds5

About (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate

(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 27187833) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate
PubChem CID27187833
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCc2cn3cccc(C)c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O4/c1-11-4-3-7-20-9-13(19-16(11)20)10-25-17(22)12-5-6-14(18-2)15(8-12)21(23)24/h3-9,18H,10H2,1-2H3
InChIKeySXLFRHUJIBOAGH-UHFFFAOYSA-N
XLogP2.95
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 16960740
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 16960694
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
4-hydroxy-N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-3-nitrobenzamide
CID 75504945
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133423043
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43023491
4-O-methyl 2-O-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 47015379
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7257413
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 16570626
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441

Frequently Asked Questions

What is the IUPAC name of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate (CID 27187833) is (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCc2cn3cccc(C)c3n2)cc1[N+](=O)[O-].
What is the InChIKey of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is SXLFRHUJIBOAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-11-4-3-7-20-9-13(19-16(11)20)10-25-17(22)12-5-6-14(18-2)15(8-12)21(23)24/h3-9,18H,10H2,1-2H3.
What are the key properties of (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate?
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 340.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 27187833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).