bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid

C30H20N2O12 — CID 174955063

IUPACbis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
SMILESO=C(O)C(=O)O.O=Cc1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1.O=Cc1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1
InChIInChI=1S/2C14H9NO4.C2H2O4/c2*16-9-11-8-12(15(18)19)6-7-13(11)14(17)10-4-2-1-3-5-10;3-1(4)2(5)6/h2*1-9H;(H,3,4)(H,5,6)
InChIKeyMINGIDSFAIQEIA-UHFFFAOYSA-N
MW600.49 g/mol
LogP4.43
Rot. Bonds8

About bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid

bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid (PubChem CID 174955063) has the molecular formula C30H20N2O12 and a molecular weight of 600.49 g/mol. Its IUPAC name is bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid.

Molecular Properties

Compound Namebis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
PubChem CID174955063
Molecular FormulaC30H20N2O12
Molecular Weight600.49 g/mol
Exact Mass600.10
IUPAC Namebis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
SMILESO=C(O)C(=O)O.O=Cc1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1.O=Cc1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1
InChIInChI=1S/2C14H9NO4.C2H2O4/c2*16-9-11-8-12(15(18)19)6-7-13(11)14(17)10-4-2-1-3-5-10;3-1(4)2(5)6/h2*1-9H;(H,3,4)(H,5,6)
InChIKeyMINGIDSFAIQEIA-UHFFFAOYSA-N
XLogP4.43
TPSA229.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
(2-cyclohexyl-4-nitrophenyl)-phenylmethanone
CID 151612232
3-acetylanthracene-2-carbaldehyde;2-acetylbenzaldehyde;3-acetylnaphthalene-2-carbaldehyde;2-acetyl-4-nitrobenzaldehyde;2-benzoylbenzaldehyde;methane;3-(1-phenylethenyl)anthracene-2-carbaldehyde;3-(1-phenylethenyl)naphthalene-2-carbaldehyde
CID 161035813
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
2-(2-benzoyl-5-nitrophenyl)ethanesulfinate
CID 174949625
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
[2-(furan-2-yl)-5-nitrophenyl]-phenylmethanone
CID 168528552
N-(2-benzoyl-4-nitrophenyl)-N-bromoacetamide
CID 154294661
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702

Frequently Asked Questions

What is the IUPAC name of bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid?
The IUPAC name of bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid (CID 174955063) is bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid.
What is the SMILES notation for bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid?
The canonical SMILES for bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid is O=C(O)C(=O)O.O=Cc1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1.O=Cc1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1.
What is the InChIKey of bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid?
The InChIKey is MINGIDSFAIQEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9NO4.C2H2O4/c2*16-9-11-8-12(15(18)19)6-7-13(11)14(17)10-4-2-1-3-5-10;3-1(4)2(5)6/h2*1-9H;(H,3,4)(H,5,6).
What are the key properties of bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid?
bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid has a molecular weight of 600.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid is sourced from PubChem (CID 174955063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).