3-nitrosooctane

C8H17NO — CID 57157162

IUPAC3-nitrosooctane
SMILESCCCCCC(CC)N=O
InChIInChI=1S/C8H17NO/c1-3-5-6-7-8(4-2)9-10/h8H,3-7H2,1-2H3
InChIKeyGTAMZWKWRLPZDB-UHFFFAOYSA-N
MW143.23 g/mol
LogP3.11
Rot. Bonds6

About 3-nitrosooctane

3-nitrosooctane (PubChem CID 57157162) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-nitrosooctane.

Molecular Properties

Compound Name3-nitrosooctane
PubChem CID57157162
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-nitrosooctane
SMILESCCCCCC(CC)N=O
InChIInChI=1S/C8H17NO/c1-3-5-6-7-8(4-2)9-10/h8H,3-7H2,1-2H3
InChIKeyGTAMZWKWRLPZDB-UHFFFAOYSA-N
XLogP3.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

19-nitrosoheptatriacontane
CID 88669606
4-nitrosooctadecane
CID 122423399
5-nitrosooctadecan-2-ol
CID 87834682
(2R)-1,2-dinitrosohexane
CID 118601800
2-nitrosohexan-1-ol
CID 131969945
1-chloro-8-methyl-3-nitrosodecane
CID 143714871
1-(diaminomethylidene)-2-octan-3-ylguanidine
CID 87523734
1-ethoxy-1-nitrosotetradecane
CID 174268617
4-ethyl-1-nitrosoundecane
CID 137474981
7-(nitrosomethyl)pentadecane
CID 54309093
9-(nitrosomethyl)icosane
CID 122613192
3-octan-3-ylsulfanyloctane
CID 15742914

Frequently Asked Questions

What is the IUPAC name of 3-nitrosooctane?
The IUPAC name of 3-nitrosooctane (CID 57157162) is 3-nitrosooctane.
What is the SMILES notation for 3-nitrosooctane?
The canonical SMILES for 3-nitrosooctane is CCCCCC(CC)N=O.
What is the InChIKey of 3-nitrosooctane?
The InChIKey is GTAMZWKWRLPZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-3-5-6-7-8(4-2)9-10/h8H,3-7H2,1-2H3.
What are the key properties of 3-nitrosooctane?
3-nitrosooctane has a molecular weight of 143.23 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrosooctane is sourced from PubChem (CID 57157162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).