4-nitrononan-3-ol

C9H19NO3 — CID 22000524

IUPAC4-nitrononan-3-ol
SMILESCCCCCC(C(O)CC)[N+](=O)[O-]
InChIInChI=1S/C9H19NO3/c1-3-5-6-7-8(10(12)13)9(11)4-2/h8-9,11H,3-7H2,1-2H3
InChIKeyVTVYCMWKOCOBQA-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.98
Rot. Bonds7

About 4-nitrononan-3-ol

4-nitrononan-3-ol (PubChem CID 22000524) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 4-nitrononan-3-ol.

Molecular Properties

Compound Name4-nitrononan-3-ol
PubChem CID22000524
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name4-nitrononan-3-ol
SMILESCCCCCC(C(O)CC)[N+](=O)[O-]
InChIInChI=1S/C9H19NO3/c1-3-5-6-7-8(10(12)13)9(11)4-2/h8-9,11H,3-7H2,1-2H3
InChIKeyVTVYCMWKOCOBQA-UHFFFAOYSA-N
XLogP1.98
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.98
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

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(4R,5R)-2-methyl-4-nitrotridecan-5-ol
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5-nitrooctan-4-ol
CID 22274844
(3S)-2-nitroundecan-3-ol
CID 57066249
2-nitrodecan-3-ol
CID 11629807
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113

Frequently Asked Questions

What is the IUPAC name of 4-nitrononan-3-ol?
The IUPAC name of 4-nitrononan-3-ol (CID 22000524) is 4-nitrononan-3-ol.
What is the SMILES notation for 4-nitrononan-3-ol?
The canonical SMILES for 4-nitrononan-3-ol is CCCCCC(C(O)CC)[N+](=O)[O-].
What is the InChIKey of 4-nitrononan-3-ol?
The InChIKey is VTVYCMWKOCOBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-3-5-6-7-8(10(12)13)9(11)4-2/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 4-nitrononan-3-ol?
4-nitrononan-3-ol has a molecular weight of 189.25 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrononan-3-ol is sourced from PubChem (CID 22000524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).