8-nitrosooctan-3-one

C8H15NO2 — CID 90742568

IUPAC8-nitrosooctan-3-one
SMILESCCC(=O)CCCCCN=O
InChIInChI=1S/C8H15NO2/c1-2-8(10)6-4-3-5-7-9-11/h2-7H2,1H3
InChIKeyZGLDCOYZDXDQGK-UHFFFAOYSA-N
MW157.21 g/mol
LogP2.29
Rot. Bonds7

About 8-nitrosooctan-3-one

8-nitrosooctan-3-one (PubChem CID 90742568) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 8-nitrosooctan-3-one.

Molecular Properties

Compound Name8-nitrosooctan-3-one
PubChem CID90742568
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name8-nitrosooctan-3-one
SMILESCCC(=O)CCCCCN=O
InChIInChI=1S/C8H15NO2/c1-2-8(10)6-4-3-5-7-9-11/h2-7H2,1H3
InChIKeyZGLDCOYZDXDQGK-UHFFFAOYSA-N
XLogP2.29
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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9-oxoundecanoic acid
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decan-3-one;hydrochloride
CID 22446547
10-nitrosodecanamide
CID 146175538
pentadecane-2,13-dione
CID 58143587
ethyl 6-nitrosohexanoate
CID 123851360
heptadecane-3,7,11,15-tetrone
CID 160942813
22-hydroxytricos-22-en-3-one
CID 170097377
hexadecane-3,6-dione
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Frequently Asked Questions

What is the IUPAC name of 8-nitrosooctan-3-one?
The IUPAC name of 8-nitrosooctan-3-one (CID 90742568) is 8-nitrosooctan-3-one.
What is the SMILES notation for 8-nitrosooctan-3-one?
The canonical SMILES for 8-nitrosooctan-3-one is CCC(=O)CCCCCN=O.
What is the InChIKey of 8-nitrosooctan-3-one?
The InChIKey is ZGLDCOYZDXDQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-8(10)6-4-3-5-7-9-11/h2-7H2,1H3.
What are the key properties of 8-nitrosooctan-3-one?
8-nitrosooctan-3-one has a molecular weight of 157.21 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitrosooctan-3-one is sourced from PubChem (CID 90742568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).