ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate

C17H16N2O3 — CID 12840762

IUPACethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(ccc3cccnc32)c1=O
InChIInChI=1S/C17H16N2O3/c1-3-19-10-13(17(21)22-4-2)16(20)12-8-7-11-6-5-9-18-14(11)15(12)19/h5-10H,3-4H2,1-2H3
InChIKeyBQHQRHZJTMOKLB-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.75
Rot. Bonds3

About ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate

ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate (PubChem CID 12840762) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
PubChem CID12840762
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nameethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(ccc3cccnc32)c1=O
InChIInChI=1S/C17H16N2O3/c1-3-19-10-13(17(21)22-4-2)16(20)12-8-7-11-6-5-9-18-14(11)15(12)19/h5-10H,3-4H2,1-2H3
InChIKeyBQHQRHZJTMOKLB-UHFFFAOYSA-N
XLogP2.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 287180
Ethyl 3-phenylquinoxaline-6-carboxylate
CID 4641052
(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
Ethyl quinoline-3-carboxylate
CID 282842
AC1LA18U
CID 459803
1-[[5-[3-(Dimethylamino)phenyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225016
ethyl 4-oxo-1H-1,10-phenanthroline-3-carboxylate
CID 327508
4-Oxo-1-[(4-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid
CID 46885731
1-Ethyl-6-hydroxyazonoyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 142621097
6-Bromo-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylic acid
CID 142621100

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate (CID 12840762) is ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate is CCOC(=O)c1cn(CC)c2c(ccc3cccnc32)c1=O.
What is the InChIKey of ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
The InChIKey is BQHQRHZJTMOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-19-10-13(17(21)22-4-2)16(20)12-8-7-11-6-5-9-18-14(11)15(12)19/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate?
ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 12840762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).