2-nitro-2-pentylheptan-1-ol

C12H25NO3 — CID 87201094

IUPAC2-nitro-2-pentylheptan-1-ol
SMILESCCCCCC(CO)(CCCCC)[N+](=O)[O-]
InChIInChI=1S/C12H25NO3/c1-3-5-7-9-12(11-14,13(15)16)10-8-6-4-2/h14H,3-11H2,1-2H3
InChIKeyUXLHSZYYWLPYIE-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.15
Rot. Bonds10

About 2-nitro-2-pentylheptan-1-ol

2-nitro-2-pentylheptan-1-ol (PubChem CID 87201094) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-nitro-2-pentylheptan-1-ol.

Molecular Properties

Compound Name2-nitro-2-pentylheptan-1-ol
PubChem CID87201094
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name2-nitro-2-pentylheptan-1-ol
SMILESCCCCCC(CO)(CCCCC)[N+](=O)[O-]
InChIInChI=1S/C12H25NO3/c1-3-5-7-9-12(11-14,13(15)16)10-8-6-4-2/h14H,3-11H2,1-2H3
InChIKeyUXLHSZYYWLPYIE-UHFFFAOYSA-N
XLogP3.15
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-2-nitrononan-1-ol
CID 87201075
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-nitro-2-propyloctan-1-ol
CID 87201120
2-ethyl-2-nitrooctan-1-ol;nitric acid
CID 88722993
2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol
CID 87201338
2-methyl-2-nitropentadecan-1-ol
CID 87201114
2-methyl-2-nitrooctadecan-1-ol;nitric acid
CID 88682090
2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
CID 131729996
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
(2-methyl-2-nitrooctadecyl) nitrate
CID 54384772
2-amino-2-pentadecylpropane-1,3-diol
CID 10266875
2-amino-2-octadecylpropane-1,3-diol
CID 10712432

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2-pentylheptan-1-ol?
The IUPAC name of 2-nitro-2-pentylheptan-1-ol (CID 87201094) is 2-nitro-2-pentylheptan-1-ol.
What is the SMILES notation for 2-nitro-2-pentylheptan-1-ol?
The canonical SMILES for 2-nitro-2-pentylheptan-1-ol is CCCCCC(CO)(CCCCC)[N+](=O)[O-].
What is the InChIKey of 2-nitro-2-pentylheptan-1-ol?
The InChIKey is UXLHSZYYWLPYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-3-5-7-9-12(11-14,13(15)16)10-8-6-4-2/h14H,3-11H2,1-2H3.
What are the key properties of 2-nitro-2-pentylheptan-1-ol?
2-nitro-2-pentylheptan-1-ol has a molecular weight of 231.34 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2-pentylheptan-1-ol is sourced from PubChem (CID 87201094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).