bis(benzenecarboximidoyl) oxalate

C16H12N2O4 — CID 174616072

IUPACbis(benzenecarboximidoyl) oxalate
SMILES[H]/N=C(\OC(=O)C(=O)O/C(=N/[H])c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12N2O4/c17-13(11-7-3-1-4-8-11)21-15(19)16(20)22-14(18)12-9-5-2-6-10-12/h1-10,17-18H/b17-13-,18-14+
InChIKeyMKRMLQGHVPUCAR-SIJTWYJSSA-N
MW296.28 g/mol
LogP2.12
Rot. Bonds2

About bis(benzenecarboximidoyl) oxalate

bis(benzenecarboximidoyl) oxalate (PubChem CID 174616072) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is bis(benzenecarboximidoyl) oxalate.

Molecular Properties

Compound Namebis(benzenecarboximidoyl) oxalate
PubChem CID174616072
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namebis(benzenecarboximidoyl) oxalate
SMILES[H]/N=C(\OC(=O)C(=O)O/C(=N/[H])c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12N2O4/c17-13(11-7-3-1-4-8-11)21-15(19)16(20)22-14(18)12-9-5-2-6-10-12/h1-10,17-18H/b17-13-,18-14+
InChIKeyMKRMLQGHVPUCAR-SIJTWYJSSA-N
XLogP2.12
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenylcarbamoyl benzenecarboximidate
CID 142010555
ethanimidoyl benzenecarboximidate
CID 130459009
[N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate
CID 143524552
2,2,2-trifluoroethyl benzenecarboximidate
CID 102041341
methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate
CID 170733917
(4-hydroxycyclohexa-1,5-diene-1-carboximidoyl) benzenecarboximidate
CID 144911407
2-imino-2-phenylacetamide
CID 18431878
(cyclopentylideneamino) benzenecarboximidate
CID 6397591
ethanimidoyl 4-(methylcarbamoyl)benzenecarboximidate
CID 171841669
2-methoxyethyl benzenecarboximidate
CID 134844394
benzenecarboximidamide;propanoic acid
CID 159833627
2-amino-3-[3-[[C-(benzenecarboximidoyloxy)carbonimidoyl]sulfanylmethyl]phenyl]propanoic acid
CID 143236031

Frequently Asked Questions

What is the IUPAC name of bis(benzenecarboximidoyl) oxalate?
The IUPAC name of bis(benzenecarboximidoyl) oxalate (CID 174616072) is bis(benzenecarboximidoyl) oxalate.
What is the SMILES notation for bis(benzenecarboximidoyl) oxalate?
The canonical SMILES for bis(benzenecarboximidoyl) oxalate is [H]/N=C(\OC(=O)C(=O)O/C(=N/[H])c1ccccc1)c1ccccc1.
What is the InChIKey of bis(benzenecarboximidoyl) oxalate?
The InChIKey is MKRMLQGHVPUCAR-SIJTWYJSSA-N. The full InChI is InChI=1S/C16H12N2O4/c17-13(11-7-3-1-4-8-11)21-15(19)16(20)22-14(18)12-9-5-2-6-10-12/h1-10,17-18H/b17-13-,18-14+.
What are the key properties of bis(benzenecarboximidoyl) oxalate?
bis(benzenecarboximidoyl) oxalate has a molecular weight of 296.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzenecarboximidoyl) oxalate is sourced from PubChem (CID 174616072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).