(Z)-1-iminohept-3-ene-2,6-dione

C7H9NO2 — CID 163944688

IUPAC(Z)-1-iminohept-3-ene-2,6-dione
SMILES[H]/N=C/C(=O)/C=C\CC(C)=O
InChIInChI=1S/C7H9NO2/c1-6(9)3-2-4-7(10)5-8/h2,4-5,8H,3H2,1H3/b4-2-,8-5+
InChIKeyRUBJNZOKRJQTAZ-BTPMFQHTSA-N
MW139.15 g/mol
LogP0.74
Rot. Bonds4

About (Z)-1-iminohept-3-ene-2,6-dione

(Z)-1-iminohept-3-ene-2,6-dione (PubChem CID 163944688) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (Z)-1-iminohept-3-ene-2,6-dione.

Molecular Properties

Compound Name(Z)-1-iminohept-3-ene-2,6-dione
PubChem CID163944688
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(Z)-1-iminohept-3-ene-2,6-dione
SMILES[H]/N=C/C(=O)/C=C\CC(C)=O
InChIInChI=1S/C7H9NO2/c1-6(9)3-2-4-7(10)5-8/h2,4-5,8H,3H2,1H3/b4-2-,8-5+
InChIKeyRUBJNZOKRJQTAZ-BTPMFQHTSA-N
XLogP0.74
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-iminohept-3-ene-2,6-dione?
The IUPAC name of (Z)-1-iminohept-3-ene-2,6-dione (CID 163944688) is (Z)-1-iminohept-3-ene-2,6-dione.
What is the SMILES notation for (Z)-1-iminohept-3-ene-2,6-dione?
The canonical SMILES for (Z)-1-iminohept-3-ene-2,6-dione is [H]/N=C/C(=O)/C=C\CC(C)=O.
What is the InChIKey of (Z)-1-iminohept-3-ene-2,6-dione?
The InChIKey is RUBJNZOKRJQTAZ-BTPMFQHTSA-N. The full InChI is InChI=1S/C7H9NO2/c1-6(9)3-2-4-7(10)5-8/h2,4-5,8H,3H2,1H3/b4-2-,8-5+.
What are the key properties of (Z)-1-iminohept-3-ene-2,6-dione?
(Z)-1-iminohept-3-ene-2,6-dione has a molecular weight of 139.15 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-iminohept-3-ene-2,6-dione is sourced from PubChem (CID 163944688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).