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

C16H15N3O3 — CID 142621101

IUPACethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(cc(N)c3cccnc32)c1=O
InChIInChI=1S/C16H15N3O3/c1-3-22-16(21)11-8-19(2)14-10(15(11)20)7-12(17)9-5-4-6-18-13(9)14/h4-8H,3,17H2,1-2H3
InChIKeyDXLMLRALWKMMLS-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.85
Rot. Bonds2

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

ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate (PubChem CID 142621101) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
PubChem CID142621101
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Nameethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(cc(N)c3cccnc32)c1=O
InChIInChI=1S/C16H15N3O3/c1-3-22-16(21)11-8-19(2)14-10(15(11)20)7-12(17)9-5-4-6-18-13(9)14/h4-8H,3,17H2,1-2H3
InChIKeyDXLMLRALWKMMLS-UHFFFAOYSA-N
XLogP1.85
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(8-Ethoxycarbonyl-10-methyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621092
(8-Ethoxycarbonyl-10-ethyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621093
Antibacterial agent 105
CID 142621095
AC1LA18U
CID 459803
Ethyl 4-[(3-acetylphenyl)amino]-8-methylquinoline-3-carboxylate
CID 730936
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
Ethyl 4-{[4-(dimethylamino)phenyl]amino}-7-(trifluoromethyl)quinoline-3-carboxylate
CID 7721397
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The IUPAC name of ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate (CID 142621101) is ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The canonical SMILES for ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate is CCOC(=O)c1cn(C)c2c(cc(N)c3cccnc32)c1=O.
What is the InChIKey of ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The InChIKey is DXLMLRALWKMMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-3-22-16(21)11-8-19(2)14-10(15(11)20)7-12(17)9-5-4-6-18-13(9)14/h4-8H,3,17H2,1-2H3.
What are the key properties of ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate?
ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 142621101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).