(3R,4S)-2-methyl-3-nitrooctan-4-ol

C9H19NO3 — CID 11229245

IUPAC(3R,4S)-2-methyl-3-nitrooctan-4-ol
SMILESCCCC[C@H](O)[C@@H](C(C)C)[N+](=O)[O-]
InChIInChI=1S/C9H19NO3/c1-4-5-6-8(11)9(7(2)3)10(12)13/h7-9,11H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeySLXKUBPKLYNWEJ-DTWKUNHWSA-N
MW189.25 g/mol
LogP1.84
Rot. Bonds6

About (3R,4S)-2-methyl-3-nitrooctan-4-ol

(3R,4S)-2-methyl-3-nitrooctan-4-ol (PubChem CID 11229245) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (3R,4S)-2-methyl-3-nitrooctan-4-ol.

Molecular Properties

Compound Name(3R,4S)-2-methyl-3-nitrooctan-4-ol
PubChem CID11229245
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(3R,4S)-2-methyl-3-nitrooctan-4-ol
SMILESCCCC[C@H](O)[C@@H](C(C)C)[N+](=O)[O-]
InChIInChI=1S/C9H19NO3/c1-4-5-6-8(11)9(7(2)3)10(12)13/h7-9,11H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeySLXKUBPKLYNWEJ-DTWKUNHWSA-N
XLogP1.84
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3R)-2-nitroheptan-3-ol
CID 57225952
2-methyl-1-nitroheptan-3-ol
CID 22000500
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
(2R,3S)-2-nitrooctane-1,3-diol
CID 15203325
2-methylhexyl nitrate
CID 14767741
4-nitrononan-3-ol
CID 22000524
2-(1-nitroethyl)hexanoic acid
CID 88804455
2-nitrohexanoic acid
CID 57436977
2-nitrohexan-1-ol
CID 21389445

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-methyl-3-nitrooctan-4-ol?
The IUPAC name of (3R,4S)-2-methyl-3-nitrooctan-4-ol (CID 11229245) is (3R,4S)-2-methyl-3-nitrooctan-4-ol.
What is the SMILES notation for (3R,4S)-2-methyl-3-nitrooctan-4-ol?
The canonical SMILES for (3R,4S)-2-methyl-3-nitrooctan-4-ol is CCCC[C@H](O)[C@@H](C(C)C)[N+](=O)[O-].
What is the InChIKey of (3R,4S)-2-methyl-3-nitrooctan-4-ol?
The InChIKey is SLXKUBPKLYNWEJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H19NO3/c1-4-5-6-8(11)9(7(2)3)10(12)13/h7-9,11H,4-6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (3R,4S)-2-methyl-3-nitrooctan-4-ol?
(3R,4S)-2-methyl-3-nitrooctan-4-ol has a molecular weight of 189.25 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-methyl-3-nitrooctan-4-ol is sourced from PubChem (CID 11229245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).