4,6-dimethyl-5-nitrosoheptan-2-one

C9H17NO2 — CID 137477288

IUPAC4,6-dimethyl-5-nitrosoheptan-2-one
SMILESCC(=O)CC(C)C(N=O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)9(10-12)7(3)5-8(4)11/h6-7,9H,5H2,1-4H3
InChIKeyFDNPOKFFQPEZBN-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.39
Rot. Bonds5

About 4,6-dimethyl-5-nitrosoheptan-2-one

4,6-dimethyl-5-nitrosoheptan-2-one (PubChem CID 137477288) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4,6-dimethyl-5-nitrosoheptan-2-one.

Molecular Properties

Compound Name4,6-dimethyl-5-nitrosoheptan-2-one
PubChem CID137477288
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4,6-dimethyl-5-nitrosoheptan-2-one
SMILESCC(=O)CC(C)C(N=O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)9(10-12)7(3)5-8(4)11/h6-7,9H,5H2,1-4H3
InChIKeyFDNPOKFFQPEZBN-UHFFFAOYSA-N
XLogP2.39
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-nitrosoheptan-2-one?
The IUPAC name of 4,6-dimethyl-5-nitrosoheptan-2-one (CID 137477288) is 4,6-dimethyl-5-nitrosoheptan-2-one.
What is the SMILES notation for 4,6-dimethyl-5-nitrosoheptan-2-one?
The canonical SMILES for 4,6-dimethyl-5-nitrosoheptan-2-one is CC(=O)CC(C)C(N=O)C(C)C.
What is the InChIKey of 4,6-dimethyl-5-nitrosoheptan-2-one?
The InChIKey is FDNPOKFFQPEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)9(10-12)7(3)5-8(4)11/h6-7,9H,5H2,1-4H3.
What are the key properties of 4,6-dimethyl-5-nitrosoheptan-2-one?
4,6-dimethyl-5-nitrosoheptan-2-one has a molecular weight of 171.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-nitrosoheptan-2-one is sourced from PubChem (CID 137477288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).