1,3-dinitrobutan-2-ylbenzene

C10H12N2O4 — CID 14176833

IUPAC1,3-dinitrobutan-2-ylbenzene
SMILESCC(C(C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-8(12(15)16)10(7-11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyOEGFOKUZROTFIW-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.71
Rot. Bonds5

About 1,3-dinitrobutan-2-ylbenzene

1,3-dinitrobutan-2-ylbenzene (PubChem CID 14176833) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1,3-dinitrobutan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dinitrobutan-2-ylbenzene
PubChem CID14176833
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name1,3-dinitrobutan-2-ylbenzene
SMILESCC(C(C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-8(12(15)16)10(7-11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyOEGFOKUZROTFIW-UHFFFAOYSA-N
XLogP1.71
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrobutan-2-ylbenzene?
The IUPAC name of 1,3-dinitrobutan-2-ylbenzene (CID 14176833) is 1,3-dinitrobutan-2-ylbenzene.
What is the SMILES notation for 1,3-dinitrobutan-2-ylbenzene?
The canonical SMILES for 1,3-dinitrobutan-2-ylbenzene is CC(C(C[N+](=O)[O-])c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1,3-dinitrobutan-2-ylbenzene?
The InChIKey is OEGFOKUZROTFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-8(12(15)16)10(7-11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3.
What are the key properties of 1,3-dinitrobutan-2-ylbenzene?
1,3-dinitrobutan-2-ylbenzene has a molecular weight of 224.22 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrobutan-2-ylbenzene is sourced from PubChem (CID 14176833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).