1,1-dinitro-3-propan-2-ylcyclobutane

C7H12N2O4 — CID 88534382

IUPAC1,1-dinitro-3-propan-2-ylcyclobutane
SMILESCC(C)C1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H12N2O4/c1-5(2)6-3-7(4-6,8(10)11)9(12)13/h5-6H,3-4H2,1-2H3
InChIKeyWXDZXPSNQQEGAO-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.30
Rot. Bonds3

About 1,1-dinitro-3-propan-2-ylcyclobutane

1,1-dinitro-3-propan-2-ylcyclobutane (PubChem CID 88534382) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1,1-dinitro-3-propan-2-ylcyclobutane.

Molecular Properties

Compound Name1,1-dinitro-3-propan-2-ylcyclobutane
PubChem CID88534382
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name1,1-dinitro-3-propan-2-ylcyclobutane
SMILESCC(C)C1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H12N2O4/c1-5(2)6-3-7(4-6,8(10)11)9(12)13/h5-6H,3-4H2,1-2H3
InChIKeyWXDZXPSNQQEGAO-UHFFFAOYSA-N
XLogP1.30
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1,1-dinitro-3-propan-2-ylcyclobutane?
The IUPAC name of 1,1-dinitro-3-propan-2-ylcyclobutane (CID 88534382) is 1,1-dinitro-3-propan-2-ylcyclobutane.
What is the SMILES notation for 1,1-dinitro-3-propan-2-ylcyclobutane?
The canonical SMILES for 1,1-dinitro-3-propan-2-ylcyclobutane is CC(C)C1CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1,1-dinitro-3-propan-2-ylcyclobutane?
The InChIKey is WXDZXPSNQQEGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-5(2)6-3-7(4-6,8(10)11)9(12)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1-dinitro-3-propan-2-ylcyclobutane?
1,1-dinitro-3-propan-2-ylcyclobutane has a molecular weight of 188.18 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dinitro-3-propan-2-ylcyclobutane is sourced from PubChem (CID 88534382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).