3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione

C18H18N2O4 — CID 91547791

IUPAC3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
SMILESCC(=O)C(c1ccc(N)cc1)C(C(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c1-11(21)17(13-3-7-15(19)8-4-13)18(12(2)22)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,19H2,1-2H3
InChIKeyLSNOKLYXLATSMT-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.22
Rot. Bonds6

About 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione

3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione (PubChem CID 91547791) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione.

Molecular Properties

Compound Name3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
PubChem CID91547791
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
SMILESCC(=O)C(c1ccc(N)cc1)C(C(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c1-11(21)17(13-3-7-15(19)8-4-13)18(12(2)22)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,19H2,1-2H3
InChIKeyLSNOKLYXLATSMT-UHFFFAOYSA-N
XLogP3.22
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.22
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

methanamine;4-nitroaniline
CID 22708932
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
azane;formic acid;4-nitroaniline
CID 175013455
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
sodium;hydride;4-nitroaniline
CID 174897540
4-(1-isocyanoethyl)aniline;1-(1-isocyanoethyl)-4-nitrobenzene
CID 157226173
(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
arsoric acid;tris(4-nitroaniline)
CID 175201940
4-nitroaniline;perchloric acid
CID 86177986
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione?
The IUPAC name of 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione (CID 91547791) is 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione.
What is the SMILES notation for 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione?
The canonical SMILES for 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione is CC(=O)C(c1ccc(N)cc1)C(C(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione?
The InChIKey is LSNOKLYXLATSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(21)17(13-3-7-15(19)8-4-13)18(12(2)22)14-5-9-16(10-6-14)20(23)24/h3-10,17-18H,19H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione?
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione has a molecular weight of 326.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione is sourced from PubChem (CID 91547791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).