(3S)-2-nitroundecan-3-ol

C11H23NO3 — CID 57066249

IUPAC(3S)-2-nitroundecan-3-ol
SMILESCCCCCCCC[C@H](O)C(C)[N+](=O)[O-]
InChIInChI=1S/C11H23NO3/c1-3-4-5-6-7-8-9-11(13)10(2)12(14)15/h10-11,13H,3-9H2,1-2H3/t10?,11-/m0/s1
InChIKeyNCQZFTUKRHTFMX-DTIOYNMSSA-N
MW217.31 g/mol
LogP2.76
Rot. Bonds9

About (3S)-2-nitroundecan-3-ol

(3S)-2-nitroundecan-3-ol (PubChem CID 57066249) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is (3S)-2-nitroundecan-3-ol.

Molecular Properties

Compound Name(3S)-2-nitroundecan-3-ol
PubChem CID57066249
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name(3S)-2-nitroundecan-3-ol
SMILESCCCCCCCC[C@H](O)C(C)[N+](=O)[O-]
InChIInChI=1S/C11H23NO3/c1-3-4-5-6-7-8-9-11(13)10(2)12(14)15/h10-11,13H,3-9H2,1-2H3/t10?,11-/m0/s1
InChIKeyNCQZFTUKRHTFMX-DTIOYNMSSA-N
XLogP2.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.76
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'}

Analyze (3S)-2-nitroundecan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitrodecan-3-ol
CID 11629807
(3R)-2-nitroheptan-3-ol
CID 57225952
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
nonacosane-14,15-diol
CID 91509633
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
6,9,12-trinitroicosane-7,10,13-triol
CID 141354802
2-nitropentadecane
CID 87201105
acetic acid;2-nitrohexan-3-ol
CID 57348377
(2R,3S)-dodecane-2,3-diol
CID 163394646
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
(2R)-1-nitrononan-2-ol
CID 24866074

Frequently Asked Questions

What is the IUPAC name of (3S)-2-nitroundecan-3-ol?
The IUPAC name of (3S)-2-nitroundecan-3-ol (CID 57066249) is (3S)-2-nitroundecan-3-ol.
What is the SMILES notation for (3S)-2-nitroundecan-3-ol?
The canonical SMILES for (3S)-2-nitroundecan-3-ol is CCCCCCCC[C@H](O)C(C)[N+](=O)[O-].
What is the InChIKey of (3S)-2-nitroundecan-3-ol?
The InChIKey is NCQZFTUKRHTFMX-DTIOYNMSSA-N. The full InChI is InChI=1S/C11H23NO3/c1-3-4-5-6-7-8-9-11(13)10(2)12(14)15/h10-11,13H,3-9H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of (3S)-2-nitroundecan-3-ol?
(3S)-2-nitroundecan-3-ol has a molecular weight of 217.31 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-nitroundecan-3-ol is sourced from PubChem (CID 57066249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).