ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate

C13H13N5O6 — CID 14761428

IUPACethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(N(N=O)C(C)=O)c(C)ccn2c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O6/c1-4-24-13(20)9-12(18(22)23)16-6-5-7(2)10(11(16)14-9)17(15-21)8(3)19/h5-6H,4H2,1-3H3
InChIKeyZJLBHZDXZYZNAV-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.76
Rot. Bonds5

About ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate

ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 14761428) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID14761428
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC Nameethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c(N(N=O)C(C)=O)c(C)ccn2c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O6/c1-4-24-13(20)9-12(18(22)23)16-6-5-7(2)10(11(16)14-9)17(15-21)8(3)19/h5-6H,4H2,1-3H3
InChIKeyZJLBHZDXZYZNAV-UHFFFAOYSA-N
XLogP1.76
TPSA136.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-methyl-3,5-dinitroimidazo[1,2-a]pyridine-2-carboxylate
CID 12558375
ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate
CID 53249809
ethyl 3-amino-8-(hydroxymethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 82355967
ethyl 3-amino-8-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 82529178
ethyl 3-amino-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 82529177
2-O-ethyl 3-O-methyl imidazo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 155927218
ethyl 8-bromo-3-iodoimidazo[1,2-a]pyridine-2-carboxylate
CID 171530837
diethyl 7-methylpyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
CID 131864954
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 7-methyl-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
CID 131988389
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134670408

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate (CID 14761428) is ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1nc2c(N(N=O)C(C)=O)c(C)ccn2c1[N+](=O)[O-].
What is the InChIKey of ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is ZJLBHZDXZYZNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O6/c1-4-24-13(20)9-12(18(22)23)16-6-5-7(2)10(11(16)14-9)17(15-21)8(3)19/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate?
ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 335.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 14761428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).