1,3-dinitrobenzene;ethyl butanoate

C12H16N2O6 — CID 174738528

IUPAC1,3-dinitrobenzene;ethyl butanoate
SMILESCCCC(=O)OCC.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O4.C6H12O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-3-5-6(7)8-4-2/h1-4H;3-5H2,1-2H3
InChIKeyNGCKEGGLAQLYSG-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.85
Rot. Bonds5

About 1,3-dinitrobenzene;ethyl butanoate

1,3-dinitrobenzene;ethyl butanoate (PubChem CID 174738528) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1,3-dinitrobenzene;ethyl butanoate.

Molecular Properties

Compound Name1,3-dinitrobenzene;ethyl butanoate
PubChem CID174738528
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name1,3-dinitrobenzene;ethyl butanoate
SMILESCCCC(=O)OCC.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O4.C6H12O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-3-5-6(7)8-4-2/h1-4H;3-5H2,1-2H3
InChIKeyNGCKEGGLAQLYSG-UHFFFAOYSA-N
XLogP2.85
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
N-methyl-N-(3-nitrophenyl)butanamide
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ethyl 2-chloro-3-(3-nitrophenyl)propanoate
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diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
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ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
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CID 57199121

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrobenzene;ethyl butanoate?
The IUPAC name of 1,3-dinitrobenzene;ethyl butanoate (CID 174738528) is 1,3-dinitrobenzene;ethyl butanoate.
What is the SMILES notation for 1,3-dinitrobenzene;ethyl butanoate?
The canonical SMILES for 1,3-dinitrobenzene;ethyl butanoate is CCCC(=O)OCC.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitrobenzene;ethyl butanoate?
The InChIKey is NGCKEGGLAQLYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.C6H12O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-3-5-6(7)8-4-2/h1-4H;3-5H2,1-2H3.
What are the key properties of 1,3-dinitrobenzene;ethyl butanoate?
1,3-dinitrobenzene;ethyl butanoate has a molecular weight of 284.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrobenzene;ethyl butanoate is sourced from PubChem (CID 174738528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).