3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione

C16H16N2O2 — CID 59887435

IUPAC3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione
SMILES[C-]#[N+]C(c1ccccc1)C(CCC(C)=O)([N+]#[C-])C(C)=O
InChIInChI=1S/C16H16N2O2/c1-12(19)10-11-16(18-4,13(2)20)15(17-3)14-8-6-5-7-9-14/h5-9,15H,10-11H2,1-2H3
InChIKeyODNSVMVBQZJSCR-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.26
Rot. Bonds6

About 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione

3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione (PubChem CID 59887435) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione.

Molecular Properties

Compound Name3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione
PubChem CID59887435
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione
SMILES[C-]#[N+]C(c1ccccc1)C(CCC(C)=O)([N+]#[C-])C(C)=O
InChIInChI=1S/C16H16N2O2/c1-12(19)10-11-16(18-4,13(2)20)15(17-3)14-8-6-5-7-9-14/h5-9,15H,10-11H2,1-2H3
InChIKeyODNSVMVBQZJSCR-UHFFFAOYSA-N
XLogP3.26
TPSA42.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-5,5-dimethyl-7-phenylheptan-2-one
CID 162419681
5-bromo-5-phenylpentan-2-one
CID 70081529
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-oxo-3-phenylpentanoate
CID 78435368
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
1-phenyl-1-silylhexane-2,5-dione
CID 123145677
5-(dimethylamino)-5-phenylhexan-2-one
CID 140945265
5,6-diphenylhexan-2-one
CID 134938963
2-isocyanoacetic acid;1-phenylethanamine
CID 88788030
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
3-isocyanopropanoic acid;1-phenylethanamine
CID 88788134

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione?
The IUPAC name of 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione (CID 59887435) is 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione.
What is the SMILES notation for 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione?
The canonical SMILES for 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione is [C-]#[N+]C(c1ccccc1)C(CCC(C)=O)([N+]#[C-])C(C)=O.
What is the InChIKey of 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione?
The InChIKey is ODNSVMVBQZJSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12(19)10-11-16(18-4,13(2)20)15(17-3)14-8-6-5-7-9-14/h5-9,15H,10-11H2,1-2H3.
What are the key properties of 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione?
3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione has a molecular weight of 268.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-3-[isocyano(phenyl)methyl]heptane-2,6-dione is sourced from PubChem (CID 59887435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).