3,4-dinitrocyclohexan-1-ol

C6H10N2O5 — CID 140514196

IUPAC3,4-dinitrocyclohexan-1-ol
SMILESO=[N+]([O-])C1CCC(O)CC1[N+](=O)[O-]
InChIInChI=1S/C6H10N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h4-6,9H,1-3H2
InChIKeyRYNLPKSWVRNIAC-UHFFFAOYSA-N
MW190.15 g/mol
LogP-0.18
Rot. Bonds2

About 3,4-dinitrocyclohexan-1-ol

3,4-dinitrocyclohexan-1-ol (PubChem CID 140514196) has the molecular formula C6H10N2O5 and a molecular weight of 190.15 g/mol. Its IUPAC name is 3,4-dinitrocyclohexan-1-ol.

Molecular Properties

Compound Name3,4-dinitrocyclohexan-1-ol
PubChem CID140514196
Molecular FormulaC6H10N2O5
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Name3,4-dinitrocyclohexan-1-ol
SMILESO=[N+]([O-])C1CCC(O)CC1[N+](=O)[O-]
InChIInChI=1S/C6H10N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h4-6,9H,1-3H2
InChIKeyRYNLPKSWVRNIAC-UHFFFAOYSA-N
XLogP-0.18
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,4-dinitrocyclohexan-1-ol?
The IUPAC name of 3,4-dinitrocyclohexan-1-ol (CID 140514196) is 3,4-dinitrocyclohexan-1-ol.
What is the SMILES notation for 3,4-dinitrocyclohexan-1-ol?
The canonical SMILES for 3,4-dinitrocyclohexan-1-ol is O=[N+]([O-])C1CCC(O)CC1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitrocyclohexan-1-ol?
The InChIKey is RYNLPKSWVRNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h4-6,9H,1-3H2.
What are the key properties of 3,4-dinitrocyclohexan-1-ol?
3,4-dinitrocyclohexan-1-ol has a molecular weight of 190.15 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrocyclohexan-1-ol is sourced from PubChem (CID 140514196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).