3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione

C14H16N2O6 — CID 14207567

IUPAC3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(C(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-7(2)11-5-10(15(19)20)6-12(16(21)22)14(11)13(8(3)17)9(4)18/h5-7,13H,1-4H3
InChIKeyUHPOUYRLFRBIFE-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.89
Rot. Bonds6

About 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione

3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione (PubChem CID 14207567) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione
PubChem CID14207567
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(C(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O6/c1-7(2)11-5-10(15(19)20)6-12(16(21)22)14(11)13(8(3)17)9(4)18/h5-7,13H,1-4H3
InChIKeyUHPOUYRLFRBIFE-UHFFFAOYSA-N
XLogP2.89
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.89
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

N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
CID 158896077
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate
CID 101035531
1,1-bis[4-nitro-2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
CID 88925748
2-methyl-1,3,5-trinitrobenzene
CID 87172748
(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
CID 89366286
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
2,4,6-trinitrobenzoic acid
CID 8518
2-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309
4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione?
The IUPAC name of 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione (CID 14207567) is 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione.
What is the SMILES notation for 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione?
The canonical SMILES for 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione is CC(=O)C(C(C)=O)c1c(C(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione?
The InChIKey is UHPOUYRLFRBIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-7(2)11-5-10(15(19)20)6-12(16(21)22)14(11)13(8(3)17)9(4)18/h5-7,13H,1-4H3.
What are the key properties of 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione?
3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione has a molecular weight of 308.29 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione is sourced from PubChem (CID 14207567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).