3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione

C13H14N2O6 — CID 102494136

IUPAC3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O6/c1-8(16)13(9(2)17)12(7-14(18)19)10-4-3-5-11(6-10)15(20)21/h3-6,12-13H,7H2,1-2H3
InChIKeyXSUURMURYFZIDY-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.75
Rot. Bonds7

About 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione

3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione (PubChem CID 102494136) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
PubChem CID102494136
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O6/c1-8(16)13(9(2)17)12(7-14(18)19)10-4-3-5-11(6-10)15(20)21/h3-6,12-13H,7H2,1-2H3
InChIKeyXSUURMURYFZIDY-UHFFFAOYSA-N
XLogP1.75
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
CID 10444783
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 40532087
N-methoxy-2-nitro-1-(3-nitrophenyl)ethanamine
CID 10824009
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione?
The IUPAC name of 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione (CID 102494136) is 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione?
The canonical SMILES for 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione?
The InChIKey is XSUURMURYFZIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-8(16)13(9(2)17)12(7-14(18)19)10-4-3-5-11(6-10)15(20)21/h3-6,12-13H,7H2,1-2H3.
What are the key properties of 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione?
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione has a molecular weight of 294.26 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione is sourced from PubChem (CID 102494136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).