2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol

C14H28NO6P — CID 10449722

IUPAC2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol
SMILESCCCCOP(=O)(OCCCC)C1CCCCC1(O)[N+](=O)[O-]
InChIInChI=1S/C14H28NO6P/c1-3-5-11-20-22(19,21-12-6-4-2)13-9-7-8-10-14(13,16)15(17)18/h13,16H,3-12H2,1-2H3
InChIKeyXLRDPHFJYGWNEL-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.72
Rot. Bonds10

About 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol

2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol (PubChem CID 10449722) has the molecular formula C14H28NO6P and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol.

Molecular Properties

Compound Name2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol
PubChem CID10449722
Molecular FormulaC14H28NO6P
Molecular Weight337.35 g/mol
Exact Mass337.17
IUPAC Name2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol
SMILESCCCCOP(=O)(OCCCC)C1CCCCC1(O)[N+](=O)[O-]
InChIInChI=1S/C14H28NO6P/c1-3-5-11-20-22(19,21-12-6-4-2)13-9-7-8-10-14(13,16)15(17)18/h13,16H,3-12H2,1-2H3
InChIKeyXLRDPHFJYGWNEL-UHFFFAOYSA-N
XLogP3.72
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol?
The IUPAC name of 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol (CID 10449722) is 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol.
What is the SMILES notation for 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol?
The canonical SMILES for 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol is CCCCOP(=O)(OCCCC)C1CCCCC1(O)[N+](=O)[O-].
What is the InChIKey of 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol?
The InChIKey is XLRDPHFJYGWNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO6P/c1-3-5-11-20-22(19,21-12-6-4-2)13-9-7-8-10-14(13,16)15(17)18/h13,16H,3-12H2,1-2H3.
What are the key properties of 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol?
2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol has a molecular weight of 337.35 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibutoxyphosphoryl-1-nitrocyclohexan-1-ol is sourced from PubChem (CID 10449722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).