2-nitrooct-1-en-1-ol

C8H15NO3 — CID 88545511

IUPAC2-nitrooct-1-en-1-ol
SMILESCCCCCCC(=CO)[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-2-3-4-5-6-8(7-10)9(11)12/h7,10H,2-6H2,1H3
InChIKeyWJFKUEGJQDISBI-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.63
Rot. Bonds6

About 2-nitrooct-1-en-1-ol

2-nitrooct-1-en-1-ol (PubChem CID 88545511) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-nitrooct-1-en-1-ol.

Molecular Properties

Compound Name2-nitrooct-1-en-1-ol
PubChem CID88545511
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-nitrooct-1-en-1-ol
SMILESCCCCCCC(=CO)[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-2-3-4-5-6-8(7-10)9(11)12/h7,10H,2-6H2,1H3
InChIKeyWJFKUEGJQDISBI-UHFFFAOYSA-N
XLogP2.63
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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10-nitrohexadec-9-enoic acid
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8-nitropentadec-8-enoic acid
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(E)-7-nitrodec-7-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of 2-nitrooct-1-en-1-ol?
The IUPAC name of 2-nitrooct-1-en-1-ol (CID 88545511) is 2-nitrooct-1-en-1-ol.
What is the SMILES notation for 2-nitrooct-1-en-1-ol?
The canonical SMILES for 2-nitrooct-1-en-1-ol is CCCCCCC(=CO)[N+](=O)[O-].
What is the InChIKey of 2-nitrooct-1-en-1-ol?
The InChIKey is WJFKUEGJQDISBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-3-4-5-6-8(7-10)9(11)12/h7,10H,2-6H2,1H3.
What are the key properties of 2-nitrooct-1-en-1-ol?
2-nitrooct-1-en-1-ol has a molecular weight of 173.21 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooct-1-en-1-ol is sourced from PubChem (CID 88545511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).