1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone

C16H16N2O4 — CID 174531319

IUPAC1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(N)cc1.CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3.C8H9NO/c1-6(10)7-2-4-8(5-3-7)9(11)12;1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3;2-5H,9H2,1H3
InChIKeyZQCSZJVOBLCLKP-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.27
Rot. Bonds3

About 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone

1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone (PubChem CID 174531319) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
PubChem CID174531319
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(N)cc1.CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3.C8H9NO/c1-6(10)7-2-4-8(5-3-7)9(11)12;1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3;2-5H,9H2,1H3
InChIKeyZQCSZJVOBLCLKP-UHFFFAOYSA-N
XLogP3.27
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-nitrophenyl)ethanone
CID 172597016
methanamine;4-nitroaniline
CID 22708932
4-amino-N-methylbenzamide;N-methyl-4-nitrobenzamide
CID 91087652
sodium;hydride;4-nitroaniline
CID 174897540
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
arsoric acid;tris(4-nitroaniline)
CID 175201940
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
4-nitroaniline;perchloric acid
CID 86177986
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
azane;formic acid;4-nitroaniline
CID 175013455

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone (CID 174531319) is 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone is CC(=O)c1ccc(N)cc1.CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone?
The InChIKey is ZQCSZJVOBLCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C8H9NO/c1-6(10)7-2-4-8(5-3-7)9(11)12;1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3;2-5H,9H2,1H3.
What are the key properties of 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone?
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone has a molecular weight of 300.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 174531319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).