(2R,3S)-2-nitrooctane-1,3-diol

C8H17NO4 — CID 15203325

IUPAC(2R,3S)-2-nitrooctane-1,3-diol
SMILESCCCCC[C@H](O)[C@@H](CO)[N+](=O)[O-]
InChIInChI=1S/C8H17NO4/c1-2-3-4-5-8(11)7(6-10)9(12)13/h7-8,10-11H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyLFHNMWRIHDDDBR-SFYZADRCSA-N
MW191.23 g/mol
LogP0.57
Rot. Bonds7

About (2R,3S)-2-nitrooctane-1,3-diol

(2R,3S)-2-nitrooctane-1,3-diol (PubChem CID 15203325) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is (2R,3S)-2-nitrooctane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-nitrooctane-1,3-diol
PubChem CID15203325
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name(2R,3S)-2-nitrooctane-1,3-diol
SMILESCCCCC[C@H](O)[C@@H](CO)[N+](=O)[O-]
InChIInChI=1S/C8H17NO4/c1-2-3-4-5-8(11)7(6-10)9(12)13/h7-8,10-11H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyLFHNMWRIHDDDBR-SFYZADRCSA-N
XLogP0.57
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(6R,7S)-6-nitrooctadecan-7-ol
CID 15531598
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
6,9,12-trinitroicosane-7,10,13-triol
CID 141354802
4-nitrononan-3-ol
CID 22000524
10-hydroxy-9-nitroicosanoic acid
CID 89267171
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
13-hydroxy-14-nitrodocos-1-en-1-one
CID 89267124
5,9,12-trihydroxy-6,8,11-trinitroicosanal
CID 90092230
5-nitrooctan-4-ol
CID 22274844

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-nitrooctane-1,3-diol?
The IUPAC name of (2R,3S)-2-nitrooctane-1,3-diol (CID 15203325) is (2R,3S)-2-nitrooctane-1,3-diol.
What is the SMILES notation for (2R,3S)-2-nitrooctane-1,3-diol?
The canonical SMILES for (2R,3S)-2-nitrooctane-1,3-diol is CCCCC[C@H](O)[C@@H](CO)[N+](=O)[O-].
What is the InChIKey of (2R,3S)-2-nitrooctane-1,3-diol?
The InChIKey is LFHNMWRIHDDDBR-SFYZADRCSA-N. The full InChI is InChI=1S/C8H17NO4/c1-2-3-4-5-8(11)7(6-10)9(12)13/h7-8,10-11H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (2R,3S)-2-nitrooctane-1,3-diol?
(2R,3S)-2-nitrooctane-1,3-diol has a molecular weight of 191.23 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-nitrooctane-1,3-diol is sourced from PubChem (CID 15203325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).