(5S,8S)-8-hydroxy-5-nitrononan-2-one

C9H17NO4 — CID 155908639

IUPAC(5S,8S)-8-hydroxy-5-nitrononan-2-one
SMILESCC(=O)CC[C@H](CC[C@H](C)O)[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-7(11)3-5-9(10(13)14)6-4-8(2)12/h7,9,11H,3-6H2,1-2H3/t7-,9-/m0/s1
InChIKeyRUKZNVUNYWBTLV-CBAPKCEASA-N
MW203.24 g/mol
LogP1.16
Rot. Bonds7

About (5S,8S)-8-hydroxy-5-nitrononan-2-one

(5S,8S)-8-hydroxy-5-nitrononan-2-one (PubChem CID 155908639) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (5S,8S)-8-hydroxy-5-nitrononan-2-one.

Molecular Properties

Compound Name(5S,8S)-8-hydroxy-5-nitrononan-2-one
PubChem CID155908639
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(5S,8S)-8-hydroxy-5-nitrononan-2-one
SMILESCC(=O)CC[C@H](CC[C@H](C)O)[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-7(11)3-5-9(10(13)14)6-4-8(2)12/h7,9,11H,3-6H2,1-2H3/t7-,9-/m0/s1
InChIKeyRUKZNVUNYWBTLV-CBAPKCEASA-N
XLogP1.16
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-nitrooctane-2,7-dione
CID 11019598
(5S)-5-hydroxyhexan-2-one
CID 11491928
6-nitro-9-oxodecanoic acid
CID 10609542
ethyl 2-methylidene-4-nitro-7-oxooctanoate
CID 15496761
acetic acid;hexane-2,5-diol
CID 71365730
6-nitroheptane-2,5-dione
CID 15176516
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
methyl 4-nitroheptanoate
CID 11957850
3-nitrohexane-1,5-diol
CID 88529002
3-(1-hydroxyethyl)heptane-2,6-dione
CID 175277175
2-methyl-5-oxohexanoic acid;2-methyl-4-oxopentanoic acid;bis(nitric acid);bis(yttrium);dihydrate
CID 160530940
ethane;hexane-2,5-diol
CID 143963822

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-8-hydroxy-5-nitrononan-2-one?
The IUPAC name of (5S,8S)-8-hydroxy-5-nitrononan-2-one (CID 155908639) is (5S,8S)-8-hydroxy-5-nitrononan-2-one.
What is the SMILES notation for (5S,8S)-8-hydroxy-5-nitrononan-2-one?
The canonical SMILES for (5S,8S)-8-hydroxy-5-nitrononan-2-one is CC(=O)CC[C@H](CC[C@H](C)O)[N+](=O)[O-].
What is the InChIKey of (5S,8S)-8-hydroxy-5-nitrononan-2-one?
The InChIKey is RUKZNVUNYWBTLV-CBAPKCEASA-N. The full InChI is InChI=1S/C9H17NO4/c1-7(11)3-5-9(10(13)14)6-4-8(2)12/h7,9,11H,3-6H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of (5S,8S)-8-hydroxy-5-nitrononan-2-one?
(5S,8S)-8-hydroxy-5-nitrononan-2-one has a molecular weight of 203.24 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-hydroxy-5-nitrononan-2-one is sourced from PubChem (CID 155908639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).