2,4-dinitro-3-propylcyclohexan-1-ol

C9H16N2O5 — CID 11687281

IUPAC2,4-dinitro-3-propylcyclohexan-1-ol
SMILESCCCC1C([N+](=O)[O-])CCC(O)C1[N+](=O)[O-]
InChIInChI=1S/C9H16N2O5/c1-2-3-6-7(10(13)14)4-5-8(12)9(6)11(15)16/h6-9,12H,2-5H2,1H3
InChIKeyCCQPTQBCNRZBTQ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.85
Rot. Bonds4

About 2,4-dinitro-3-propylcyclohexan-1-ol

2,4-dinitro-3-propylcyclohexan-1-ol (PubChem CID 11687281) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2,4-dinitro-3-propylcyclohexan-1-ol.

Molecular Properties

Compound Name2,4-dinitro-3-propylcyclohexan-1-ol
PubChem CID11687281
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name2,4-dinitro-3-propylcyclohexan-1-ol
SMILESCCCC1C([N+](=O)[O-])CCC(O)C1[N+](=O)[O-]
InChIInChI=1S/C9H16N2O5/c1-2-3-6-7(10(13)14)4-5-8(12)9(6)11(15)16/h6-9,12H,2-5H2,1H3
InChIKeyCCQPTQBCNRZBTQ-UHFFFAOYSA-N
XLogP0.85
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.85
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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Related Compounds

3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
trans-(1R,2R)-2-nitrocyclohexan-1-ol
CID 12858497
3,4-dinitro-2-pentylcyclohexan-1-one
CID 174918850
4-chloro-2-nitrocyclohexan-1-ol
CID 5256521
2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid
CID 11944007
2-[(1R,2S,6R)-2-methyl-6-nitrocyclohexyl]acetic acid
CID 11944013
3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
CID 22356450
(1R,3S,4R)-3-(6-chloro-3-pyridinyl)-4-nitrocyclohexan-1-ol
CID 15858162
3,5-dinitrocyclohexane-1,2-diol
CID 140689822
1,2-dinitrocyclohexane
CID 19756713
2-nonylcyclopentane-1,3-diol
CID 163304158
1-methyl-3-propylpyrrolidine;nitric acid
CID 175244949

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-3-propylcyclohexan-1-ol?
The IUPAC name of 2,4-dinitro-3-propylcyclohexan-1-ol (CID 11687281) is 2,4-dinitro-3-propylcyclohexan-1-ol.
What is the SMILES notation for 2,4-dinitro-3-propylcyclohexan-1-ol?
The canonical SMILES for 2,4-dinitro-3-propylcyclohexan-1-ol is CCCC1C([N+](=O)[O-])CCC(O)C1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-3-propylcyclohexan-1-ol?
The InChIKey is CCQPTQBCNRZBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-2-3-6-7(10(13)14)4-5-8(12)9(6)11(15)16/h6-9,12H,2-5H2,1H3.
What are the key properties of 2,4-dinitro-3-propylcyclohexan-1-ol?
2,4-dinitro-3-propylcyclohexan-1-ol has a molecular weight of 232.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-3-propylcyclohexan-1-ol is sourced from PubChem (CID 11687281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).