iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate

C16H14FeN2O3 — CID 157433888

IUPACiron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(c1ccccc1)N2.[Fe]
InChIInChI=1S/C16H14N2O3.Fe/c1-21-16(20)11-7-8-12-13(9-11)18-15(19)14(17-12)10-5-3-2-4-6-10;/h2-9,14,17H,1H3,(H,18,19);
InChIKeyBQWCGJHSLBWLAN-UHFFFAOYSA-N
MW338.14 g/mol
LogP2.58
Rot. Bonds2

About iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate

iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate (PubChem CID 157433888) has the molecular formula C16H14FeN2O3 and a molecular weight of 338.14 g/mol. Its IUPAC name is iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate.

Molecular Properties

Compound Nameiron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
PubChem CID157433888
Molecular FormulaC16H14FeN2O3
Molecular Weight338.14 g/mol
Exact Mass338.04
IUPAC Nameiron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(c1ccccc1)N2.[Fe]
InChIInChI=1S/C16H14N2O3.Fe/c1-21-16(20)11-7-8-12-13(9-11)18-15(19)14(17-12)10-5-3-2-4-6-10;/h2-9,14,17H,1H3,(H,18,19);
InChIKeyBQWCGJHSLBWLAN-UHFFFAOYSA-N
XLogP2.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-benzyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylate
CID 102354495
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
7-bromo-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
CID 79290898
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
(6R,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 30075333
(6S,9R)-2-benzoyl-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 30075330
methyl 4-[(6R,9S)-7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1038826
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
7-fluoro-6-methyl-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
CID 103594416
methyl 2-oxo-3-propyl-1,3-dihydroindole-6-carboxylate
CID 86099334
methyl 3-[2-(naphthalene-2-carbonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylate
CID 142671841
(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1126018

Frequently Asked Questions

What is the IUPAC name of iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate?
The IUPAC name of iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate (CID 157433888) is iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate.
What is the SMILES notation for iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate?
The canonical SMILES for iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C(c1ccccc1)N2.[Fe].
What is the InChIKey of iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate?
The InChIKey is BQWCGJHSLBWLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3.Fe/c1-21-16(20)11-7-8-12-13(9-11)18-15(19)14(17-12)10-5-3-2-4-6-10;/h2-9,14,17H,1H3,(H,18,19);.
What are the key properties of iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate?
iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate has a molecular weight of 338.14 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron;methyl 3-oxo-2-phenyl-2,4-dihydro-1H-quinoxaline-6-carboxylate is sourced from PubChem (CID 157433888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).