3-diazoheptan-2-one

C7H12N2O — CID 101114656

IUPAC3-diazoheptan-2-one
SMILESCCCCC(=[N+]=[N-])C(C)=O
InChIInChI=1S/C7H12N2O/c1-3-4-5-7(9-8)6(2)10/h3-5H2,1-2H3
InChIKeyYYMKLQNVVYEWFP-UHFFFAOYSA-N
MW140.19 g/mol
LogP1.44
Rot. Bonds4

About 3-diazoheptan-2-one

3-diazoheptan-2-one (PubChem CID 101114656) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 3-diazoheptan-2-one.

Molecular Properties

Compound Name3-diazoheptan-2-one
PubChem CID101114656
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name3-diazoheptan-2-one
SMILESCCCCC(=[N+]=[N-])C(C)=O
InChIInChI=1S/C7H12N2O/c1-3-4-5-7(9-8)6(2)10/h3-5H2,1-2H3
InChIKeyYYMKLQNVVYEWFP-UHFFFAOYSA-N
XLogP1.44
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-diazononan-5-one
CID 139716409
6-diazotridecan-7-one
CID 85353104
methyl 4-diazo-5-oxohexanoate
CID 101114654
ethyl 2-diazoundecanoate
CID 85177216
hexyl 2-diazopropanoate
CID 164520840
ethene;hexan-2-one
CID 88765599
hexan-2-one;molecular nitrogen
CID 174442577
acetamide;pentanamide
CID 158041283
dodecan-5-one
CID 29771
tridecane-4,9-dione
CID 166698782
acetic acid;pentanoic acid
CID 87061456
methanol;octan-4-one
CID 174820687

Frequently Asked Questions

What is the IUPAC name of 3-diazoheptan-2-one?
The IUPAC name of 3-diazoheptan-2-one (CID 101114656) is 3-diazoheptan-2-one.
What is the SMILES notation for 3-diazoheptan-2-one?
The canonical SMILES for 3-diazoheptan-2-one is CCCCC(=[N+]=[N-])C(C)=O.
What is the InChIKey of 3-diazoheptan-2-one?
The InChIKey is YYMKLQNVVYEWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-3-4-5-7(9-8)6(2)10/h3-5H2,1-2H3.
What are the key properties of 3-diazoheptan-2-one?
3-diazoheptan-2-one has a molecular weight of 140.19 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazoheptan-2-one is sourced from PubChem (CID 101114656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).