ethane;1-(4-nitrophenyl)ethanone

C12H19NO3 — CID 172597016

IUPACethane;1-(4-nitrophenyl)ethanone
SMILESCC.CC.CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3.2C2H6/c1-6(10)7-2-4-8(5-3-7)9(11)12;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyAQBVSBOQWLKQRV-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.85
Rot. Bonds2

About ethane;1-(4-nitrophenyl)ethanone

ethane;1-(4-nitrophenyl)ethanone (PubChem CID 172597016) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethane;1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Nameethane;1-(4-nitrophenyl)ethanone
PubChem CID172597016
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethane;1-(4-nitrophenyl)ethanone
SMILESCC.CC.CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3.2C2H6/c1-6(10)7-2-4-8(5-3-7)9(11)12;2*1-2/h2-5H,1H3;2*1-2H3
InChIKeyAQBVSBOQWLKQRV-UHFFFAOYSA-N
XLogP3.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1-(4-nitrophenyl)ethanone 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

1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
1-[4-[(4-nitrophenyl)methylideneamino]phenyl]ethanone
CID 620155
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 11537316
4-nitrobenzoic acid;trimethylsilane
CID 175438853
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
4-nitrobenzoate;vanadium
CID 172712620
4-nitrophenol;propan-2-one
CID 18924338
benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol
CID 174336882
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-nitrophenyl)ethanone?
The IUPAC name of ethane;1-(4-nitrophenyl)ethanone (CID 172597016) is ethane;1-(4-nitrophenyl)ethanone.
What is the SMILES notation for ethane;1-(4-nitrophenyl)ethanone?
The canonical SMILES for ethane;1-(4-nitrophenyl)ethanone is CC.CC.CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;1-(4-nitrophenyl)ethanone?
The InChIKey is AQBVSBOQWLKQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.2C2H6/c1-6(10)7-2-4-8(5-3-7)9(11)12;2*1-2/h2-5H,1H3;2*1-2H3.
What are the key properties of ethane;1-(4-nitrophenyl)ethanone?
ethane;1-(4-nitrophenyl)ethanone has a molecular weight of 225.29 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 172597016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).