ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate

C10H8IN3O4 — CID 53249809

IUPACethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c([N+](=O)[O-])cccn2c1I
InChIInChI=1S/C10H8IN3O4/c1-2-18-10(15)7-8(11)13-5-3-4-6(14(16)17)9(13)12-7/h3-5H,2H2,1H3
InChIKeyJGMMEYKVWHWSSW-UHFFFAOYSA-N
MW361.10 g/mol
LogP2.02
Rot. Bonds3

About ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate

ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 53249809) has the molecular formula C10H8IN3O4 and a molecular weight of 361.10 g/mol. Its IUPAC name is ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID53249809
Molecular FormulaC10H8IN3O4
Molecular Weight361.10 g/mol
Exact Mass360.96
IUPAC Nameethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2c([N+](=O)[O-])cccn2c1I
InChIInChI=1S/C10H8IN3O4/c1-2-18-10(15)7-8(11)13-5-3-4-6(14(16)17)9(13)12-7/h3-5H,2H2,1H3
InChIKeyJGMMEYKVWHWSSW-UHFFFAOYSA-N
XLogP2.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

ethyl 8-bromo-3-iodoimidazo[1,2-a]pyridine-2-carboxylate
CID 171530837
ethyl 3-amino-8-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 82529178
ethyl 3-amino-8-(hydroxymethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 82355967
ethyl 3-amino-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 82529177
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 8-[acetyl(nitroso)amino]-7-methyl-3-nitroimidazo[1,2-a]pyridine-2-carboxylate
CID 14761428
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate (CID 53249809) is ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1nc2c([N+](=O)[O-])cccn2c1I.
What is the InChIKey of ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is JGMMEYKVWHWSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O4/c1-2-18-10(15)7-8(11)13-5-3-4-6(14(16)17)9(13)12-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate?
ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 361.10 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 53249809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).