acetic acid;(4-nitrophenyl)-phenylmethanone

C15H13NO5 — CID 162340702

IUPACacetic acid;(4-nitrophenyl)-phenylmethanone
SMILESCC(=O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C2H4O2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2(3)4/h1-9H;1H3,(H,3,4)
InChIKeyZVNGAODBMHPDDH-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.92
Rot. Bonds3

About acetic acid;(4-nitrophenyl)-phenylmethanone

acetic acid;(4-nitrophenyl)-phenylmethanone (PubChem CID 162340702) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is acetic acid;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Nameacetic acid;(4-nitrophenyl)-phenylmethanone
PubChem CID162340702
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Nameacetic acid;(4-nitrophenyl)-phenylmethanone
SMILESCC(=O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C2H4O2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2(3)4/h1-9H;1H3,(H,3,4)
InChIKeyZVNGAODBMHPDDH-UHFFFAOYSA-N
XLogP2.92
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;(4-nitrophenyl)-phenylmethanone 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
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
acetic acid;diphenylmethanone;hydrate
CID 161284686
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
1-aminoethylurea;(4-nitrophenyl)-phenylmethanone
CID 174426591
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4-nitrophenyl)-phenylmethanone?
The IUPAC name of acetic acid;(4-nitrophenyl)-phenylmethanone (CID 162340702) is acetic acid;(4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for acetic acid;(4-nitrophenyl)-phenylmethanone?
The canonical SMILES for acetic acid;(4-nitrophenyl)-phenylmethanone is CC(=O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of acetic acid;(4-nitrophenyl)-phenylmethanone?
The InChIKey is ZVNGAODBMHPDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C2H4O2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2(3)4/h1-9H;1H3,(H,3,4).
What are the key properties of acetic acid;(4-nitrophenyl)-phenylmethanone?
acetic acid;(4-nitrophenyl)-phenylmethanone has a molecular weight of 287.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 162340702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).