ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate

C16H13N3O5 — CID 142621092

IUPACethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(cc([N+](=O)[O-])c3cccnc32)c1=O
InChIInChI=1S/C16H13N3O5/c1-3-24-16(21)11-8-18(2)14-10(15(11)20)7-12(19(22)23)9-5-4-6-17-13(9)14/h4-8H,3H2,1-2H3
InChIKeyUFTLGMCJSHENPF-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.17
Rot. Bonds3

About ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate

ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate (PubChem CID 142621092) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate
PubChem CID142621092
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Nameethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(cc([N+](=O)[O-])c3cccnc32)c1=O
InChIInChI=1S/C16H13N3O5/c1-3-24-16(21)11-8-18(2)14-10(15(11)20)7-12(19(22)23)9-5-4-6-17-13(9)14/h4-8H,3H2,1-2H3
InChIKeyUFTLGMCJSHENPF-UHFFFAOYSA-N
XLogP2.17
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(8-Ethoxycarbonyl-10-ethyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621093
Antibacterial agent 105
CID 142621095
ethyl 4-oxo-1H-1,10-phenanthroline-3-carboxylate
CID 327508
1-Ethyl-6-hydroxyazonoyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 142621097
(8-Carbamoyl-10-ethyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621102
(8-Carbamoyl-10-methyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621107
Ethyl 7-butyl-10-oxo-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671798
Ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671800
Ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671803
Ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxo-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671806
Ethyl 10-hydroxy-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 15192374
Ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 12840762

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate?
The IUPAC name of ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate (CID 142621092) is ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate is CCOC(=O)c1cn(C)c2c(cc([N+](=O)[O-])c3cccnc32)c1=O.
What is the InChIKey of ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate?
The InChIKey is UFTLGMCJSHENPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-3-24-16(21)11-8-18(2)14-10(15(11)20)7-12(19(22)23)9-5-4-6-17-13(9)14/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate?
ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-6-nitro-4-oxo-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 142621092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).