2,6-dimethyl-6-nitrosohept-2-en-4-one

C9H15NO2 — CID 12584706

IUPAC2,6-dimethyl-6-nitrosohept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(C)N=O
InChIInChI=1S/C9H15NO2/c1-7(2)5-8(11)6-9(3,4)10-12/h5H,6H2,1-4H3
InChIKeyUPNRGHRTSDHGFR-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.46
Rot. Bonds4

About 2,6-dimethyl-6-nitrosohept-2-en-4-one

2,6-dimethyl-6-nitrosohept-2-en-4-one (PubChem CID 12584706) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2,6-dimethyl-6-nitrosohept-2-en-4-one.

Molecular Properties

Compound Name2,6-dimethyl-6-nitrosohept-2-en-4-one
PubChem CID12584706
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2,6-dimethyl-6-nitrosohept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(C)N=O
InChIInChI=1S/C9H15NO2/c1-7(2)5-8(11)6-9(3,4)10-12/h5H,6H2,1-4H3
InChIKeyUPNRGHRTSDHGFR-UHFFFAOYSA-N
XLogP2.46
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-oxohex-4-enoic acid
CID 55300191
6-methyl-4-oxohept-5-enoic acid
CID 54106294
(7Z)-2,9,9-trimethyl-6-methylidene-8-(methyliminomethyl)deca-2,7-dien-4-one
CID 146318276
2-methyloct-2-en-4-one
CID 29838
3,3,6-trimethyl-4-oxohept-5-enenitrile
CID 130027104
3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid
CID 64671332
7-amino-2-methylhept-2-en-4-one
CID 116553411
CID 171374936
CID 171374936
2-methyl-6-methylideneocta-2,7-dien-4-one
CID 6430826
1-cyclohexyl-5-methylhex-4-en-3-one
CID 115780649
(Z)-4,6,6-trimethylhept-3-en-2-one
CID 12636167
2,6,10-trimethylundeca-2,6,9-trien-4-one
CID 57093023

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-nitrosohept-2-en-4-one?
The IUPAC name of 2,6-dimethyl-6-nitrosohept-2-en-4-one (CID 12584706) is 2,6-dimethyl-6-nitrosohept-2-en-4-one.
What is the SMILES notation for 2,6-dimethyl-6-nitrosohept-2-en-4-one?
The canonical SMILES for 2,6-dimethyl-6-nitrosohept-2-en-4-one is CC(C)=CC(=O)CC(C)(C)N=O.
What is the InChIKey of 2,6-dimethyl-6-nitrosohept-2-en-4-one?
The InChIKey is UPNRGHRTSDHGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)5-8(11)6-9(3,4)10-12/h5H,6H2,1-4H3.
What are the key properties of 2,6-dimethyl-6-nitrosohept-2-en-4-one?
2,6-dimethyl-6-nitrosohept-2-en-4-one has a molecular weight of 169.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-nitrosohept-2-en-4-one is sourced from PubChem (CID 12584706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).