(Z)-6-oxohept-2-enenitrile

C7H9NO — CID 45085163

IUPAC(Z)-6-oxohept-2-enenitrile
SMILESCC(=O)CC/C=C\C#N
InChIInChI=1S/C7H9NO/c1-7(9)5-3-2-4-6-8/h2,4H,3,5H2,1H3/b4-2-
InChIKeyXSSNSXZCUQJHFI-RQOWECAXSA-N
MW123.15 g/mol
LogP1.44
Rot. Bonds3

About (Z)-6-oxohept-2-enenitrile

(Z)-6-oxohept-2-enenitrile (PubChem CID 45085163) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (Z)-6-oxohept-2-enenitrile.

Molecular Properties

Compound Name(Z)-6-oxohept-2-enenitrile
PubChem CID45085163
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(Z)-6-oxohept-2-enenitrile
SMILESCC(=O)CC/C=C\C#N
InChIInChI=1S/C7H9NO/c1-7(9)5-3-2-4-6-8/h2,4H,3,5H2,1H3/b4-2-
InChIKeyXSSNSXZCUQJHFI-RQOWECAXSA-N
XLogP1.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-cyanopent-4-enoate
CID 14041139
methyl 10-cyanodec-9-enoate
CID 73094603
methyl (E)-11-cyanoundec-10-enoate
CID 12772008
5-hydroxypent-2-enenitrile
CID 548826
(Z)-7-bromohept-5-en-2-one
CID 131236745
6-oxohept-2-enal
CID 57259374
methyl 6-oxohept-2-enoate
CID 71404113
4-cyanobut-3-enylcarbamic acid
CID 173195058
(Z)-3-methyl-6-oxohept-2-enenitrile
CID 45085492
(Z)-9-hydroxynon-5-en-2-one
CID 23261071
dec-5-en-2-one
CID 71363330
(5Z,8Z,11E)-tetradeca-5,8,11-trien-2-one
CID 91747987

Frequently Asked Questions

What is the IUPAC name of (Z)-6-oxohept-2-enenitrile?
The IUPAC name of (Z)-6-oxohept-2-enenitrile (CID 45085163) is (Z)-6-oxohept-2-enenitrile.
What is the SMILES notation for (Z)-6-oxohept-2-enenitrile?
The canonical SMILES for (Z)-6-oxohept-2-enenitrile is CC(=O)CC/C=C\C#N.
What is the InChIKey of (Z)-6-oxohept-2-enenitrile?
The InChIKey is XSSNSXZCUQJHFI-RQOWECAXSA-N. The full InChI is InChI=1S/C7H9NO/c1-7(9)5-3-2-4-6-8/h2,4H,3,5H2,1H3/b4-2-.
What are the key properties of (Z)-6-oxohept-2-enenitrile?
(Z)-6-oxohept-2-enenitrile has a molecular weight of 123.15 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-oxohept-2-enenitrile is sourced from PubChem (CID 45085163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).