(4-nitrophenyl)-phenylmethanone;oxaldehydic acid

C15H11NO6 — CID 175307297

IUPAC(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.O=CC(=O)O
InChIInChI=1S/C13H9NO3.C2H2O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;3-1-2(4)5/h1-9H;1H,(H,4,5)
InChIKeyMYPVPZXNHWCIJX-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.10
Rot. Bonds4

About (4-nitrophenyl)-phenylmethanone;oxaldehydic acid

(4-nitrophenyl)-phenylmethanone;oxaldehydic acid (PubChem CID 175307297) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is (4-nitrophenyl)-phenylmethanone;oxaldehydic acid.

Molecular Properties

Compound Name(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
PubChem CID175307297
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.O=CC(=O)O
InChIInChI=1S/C13H9NO3.C2H2O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;3-1-2(4)5/h1-9H;1H,(H,4,5)
InChIKeyMYPVPZXNHWCIJX-UHFFFAOYSA-N
XLogP2.10
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-nitrophenyl)-phenylmethanone;oxaldehydic 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

carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
4-(4-nitrobenzoyl)benzoate
CID 6943506
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-phenylmethanone;oxaldehydic acid?
The IUPAC name of (4-nitrophenyl)-phenylmethanone;oxaldehydic acid (CID 175307297) is (4-nitrophenyl)-phenylmethanone;oxaldehydic acid.
What is the SMILES notation for (4-nitrophenyl)-phenylmethanone;oxaldehydic acid?
The canonical SMILES for (4-nitrophenyl)-phenylmethanone;oxaldehydic acid is O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.O=CC(=O)O.
What is the InChIKey of (4-nitrophenyl)-phenylmethanone;oxaldehydic acid?
The InChIKey is MYPVPZXNHWCIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C2H2O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;3-1-2(4)5/h1-9H;1H,(H,4,5).
What are the key properties of (4-nitrophenyl)-phenylmethanone;oxaldehydic acid?
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid has a molecular weight of 301.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-phenylmethanone;oxaldehydic acid is sourced from PubChem (CID 175307297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).