2-cyclopropyl-1,3-dinitrobenzene

C9H8N2O4 — CID 5122445

IUPAC2-cyclopropyl-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1C1CC1
InChIInChI=1S/C9H8N2O4/c12-10(13)7-2-1-3-8(11(14)15)9(7)6-4-5-6/h1-3,6H,4-5H2
InChIKeyBTNOTHNHJBVVTI-UHFFFAOYSA-N
MW208.17 g/mol
LogP2.38
Rot. Bonds3

About 2-cyclopropyl-1,3-dinitrobenzene

2-cyclopropyl-1,3-dinitrobenzene (PubChem CID 5122445) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2-cyclopropyl-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-cyclopropyl-1,3-dinitrobenzene
PubChem CID5122445
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name2-cyclopropyl-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1C1CC1
InChIInChI=1S/C9H8N2O4/c12-10(13)7-2-1-3-8(11(14)15)9(7)6-4-5-6/h1-3,6H,4-5H2
InChIKeyBTNOTHNHJBVVTI-UHFFFAOYSA-N
XLogP2.38
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 52.38
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1,3-dinitrobenzene?
The IUPAC name of 2-cyclopropyl-1,3-dinitrobenzene (CID 5122445) is 2-cyclopropyl-1,3-dinitrobenzene.
What is the SMILES notation for 2-cyclopropyl-1,3-dinitrobenzene?
The canonical SMILES for 2-cyclopropyl-1,3-dinitrobenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1C1CC1.
What is the InChIKey of 2-cyclopropyl-1,3-dinitrobenzene?
The InChIKey is BTNOTHNHJBVVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-10(13)7-2-1-3-8(11(14)15)9(7)6-4-5-6/h1-3,6H,4-5H2.
What are the key properties of 2-cyclopropyl-1,3-dinitrobenzene?
2-cyclopropyl-1,3-dinitrobenzene has a molecular weight of 208.17 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1,3-dinitrobenzene is sourced from PubChem (CID 5122445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).