(Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one

C9H14N2O — CID 143124529

IUPAC(Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one
SMILESC/N=C(C)/C=C\C(=C\N)C(C)=O
InChIInChI=1S/C9H14N2O/c1-7(11-3)4-5-9(6-10)8(2)12/h4-6H,10H2,1-3H3/b5-4-,9-6-,11-7+
InChIKeyWSUZORGXTHVAKE-WZFFYSQDSA-N
MW166.22 g/mol
LogP1.06
Rot. Bonds3

About (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one

(Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one (PubChem CID 143124529) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one.

Molecular Properties

Compound Name(Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one
PubChem CID143124529
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one
SMILESC/N=C(C)/C=C\C(=C\N)C(C)=O
InChIInChI=1S/C9H14N2O/c1-7(11-3)4-5-9(6-10)8(2)12/h4-6H,10H2,1-3H3/b5-4-,9-6-,11-7+
InChIKeyWSUZORGXTHVAKE-WZFFYSQDSA-N
XLogP1.06
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.06
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one?
The IUPAC name of (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one (CID 143124529) is (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one.
What is the SMILES notation for (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one?
The canonical SMILES for (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one is C/N=C(C)/C=C\C(=C\N)C(C)=O.
What is the InChIKey of (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one?
The InChIKey is WSUZORGXTHVAKE-WZFFYSQDSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(11-3)4-5-9(6-10)8(2)12/h4-6H,10H2,1-3H3/b5-4-,9-6-,11-7+.
What are the key properties of (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one?
(Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3Z)-3-(aminomethylidene)-6-methyliminohept-4-en-2-one is sourced from PubChem (CID 143124529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).