ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate

C17H17N5O6 — CID 18008915

IUPACethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(-n3cnc(CO)c3)c([N+](=O)[O-])cc2nc1OCC
InChIInChI=1S/C17H17N5O6/c1-3-27-16-15(17(24)28-4-2)19-11-5-13(21-7-10(8-23)18-9-21)14(22(25)26)6-12(11)20-16/h5-7,9,23H,3-4,8H2,1-2H3
InChIKeySALDWOLENPTRPX-UHFFFAOYSA-N
MW387.35 g/mol
LogP1.79
Rot. Bonds7

About ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate

ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate (PubChem CID 18008915) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate
PubChem CID18008915
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Nameethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(-n3cnc(CO)c3)c([N+](=O)[O-])cc2nc1OCC
InChIInChI=1S/C17H17N5O6/c1-3-27-16-15(17(24)28-4-2)19-11-5-13(21-7-10(8-23)18-9-21)14(22(25)26)6-12(11)20-16/h5-7,9,23H,3-4,8H2,1-2H3
InChIKeySALDWOLENPTRPX-UHFFFAOYSA-N
XLogP1.79
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate
CID 18008883
ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate
CID 18369282
4-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane
CID 142071697
[1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol
CID 18536744
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
CID 5211636
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate
CID 124878371
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
ethyl 4-(3-methyl-4-nitropyrrol-1-yl)pyrimidine-2-carboxylate
CID 165398524

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate (CID 18008915) is ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(-n3cnc(CO)c3)c([N+](=O)[O-])cc2nc1OCC.
What is the InChIKey of ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate?
The InChIKey is SALDWOLENPTRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c1-3-27-16-15(17(24)28-4-2)19-11-5-13(21-7-10(8-23)18-9-21)14(22(25)26)6-12(11)20-16/h5-7,9,23H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate?
ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate has a molecular weight of 387.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate is sourced from PubChem (CID 18008915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).