ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate

C18H15N3O6 — CID 11852091

IUPACethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate
SMILESCCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])c(OC)c3)ncc2c1
InChIInChI=1S/C18H15N3O6/c1-3-27-18(23)12-6-7-20-13(8-12)10-19-17(20)16(22)11-4-5-14(21(24)25)15(9-11)26-2/h4-10H,3H2,1-2H3
InChIKeyUKNCLSBYDRAPBD-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.66
Rot. Bonds6

About ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate

ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate (PubChem CID 11852091) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate
PubChem CID11852091
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Nameethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate
SMILESCCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])c(OC)c3)ncc2c1
InChIInChI=1S/C18H15N3O6/c1-3-27-18(23)12-6-7-20-13(8-12)10-19-17(20)16(22)11-4-5-14(21(24)25)15(9-11)26-2/h4-10H,3H2,1-2H3
InChIKeyUKNCLSBYDRAPBD-UHFFFAOYSA-N
XLogP2.66
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 2-[3-(4-amino-3-methoxybenzoyl)imidazo[1,5-a]pyridin-7-yl]oxyacetate;hydrochloride
CID 11851979
ethyl 3-phenylimidazo[1,5-a]pyridine-7-carboxylate
CID 59419625
(1-aminoimidazo[1,5-a]pyridin-3-yl)-(3-ethoxy-4-nitrophenyl)methanone
CID 69418644
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389518
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate
CID 151633631
ethyl 4-nitro-3-pyridin-3-ylbenzoate
CID 46317733
ethyl 1-(2-fluoro-6-methoxy-3-nitrophenyl)pyrazole-4-carboxylate
CID 135154760
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate (CID 11852091) is ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate is CCOC(=O)c1ccn2c(C(=O)c3ccc([N+](=O)[O-])c(OC)c3)ncc2c1.
What is the InChIKey of ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate?
The InChIKey is UKNCLSBYDRAPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-3-27-18(23)12-6-7-20-13(8-12)10-19-17(20)16(22)11-4-5-14(21(24)25)15(9-11)26-2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate?
ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate has a molecular weight of 369.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate is sourced from PubChem (CID 11852091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).