6-nitrosohex-3-yn-1-ol

C6H9NO2 — CID 154559402

IUPAC6-nitrosohex-3-yn-1-ol
SMILESO=NCCC#CCCO
InChIInChI=1S/C6H9NO2/c8-6-4-2-1-3-5-7-9/h8H,3-6H2
InChIKeyUYTLHYJZEAYMSH-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.53
Rot. Bonds3

About 6-nitrosohex-3-yn-1-ol

6-nitrosohex-3-yn-1-ol (PubChem CID 154559402) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 6-nitrosohex-3-yn-1-ol.

Molecular Properties

Compound Name6-nitrosohex-3-yn-1-ol
PubChem CID154559402
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name6-nitrosohex-3-yn-1-ol
SMILESO=NCCC#CCCO
InChIInChI=1S/C6H9NO2/c8-6-4-2-1-3-5-7-9/h8H,3-6H2
InChIKeyUYTLHYJZEAYMSH-UHFFFAOYSA-N
XLogP0.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-nitrosohex-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxypent-2-ynal
CID 117265442
9-hydroxynona-3,6-diynenitrile
CID 134276356
7-methyloct-6-en-3-yn-1-ol
CID 130128735
methanesulfonic acid;oct-3-yn-1-ol
CID 71327437
methanesulfonic acid;pent-3-yn-1-ol
CID 71334054
4-(3-nitrosopropoxy)butan-1-ol
CID 175617365
7-nitrosoheptane-1,2,3-triol
CID 154362749
henicosa-3,6,9-triyn-1-ol
CID 23255046
8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol
CID 10011994
4-ethoxybut-3-yn-1-ol
CID 11571793
azane;ethanol;nitrous acid
CID 174524310
undeca-3,5-diyn-1-ol
CID 15306342

Frequently Asked Questions

What is the IUPAC name of 6-nitrosohex-3-yn-1-ol?
The IUPAC name of 6-nitrosohex-3-yn-1-ol (CID 154559402) is 6-nitrosohex-3-yn-1-ol.
What is the SMILES notation for 6-nitrosohex-3-yn-1-ol?
The canonical SMILES for 6-nitrosohex-3-yn-1-ol is O=NCCC#CCCO.
What is the InChIKey of 6-nitrosohex-3-yn-1-ol?
The InChIKey is UYTLHYJZEAYMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c8-6-4-2-1-3-5-7-9/h8H,3-6H2.
What are the key properties of 6-nitrosohex-3-yn-1-ol?
6-nitrosohex-3-yn-1-ol has a molecular weight of 127.14 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrosohex-3-yn-1-ol is sourced from PubChem (CID 154559402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).