(Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one

C9H13NO — CID 135177397

IUPAC(Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one
SMILES[H]/N=C/C=C(\C=C/C)CC(C)=O
InChIInChI=1S/C9H13NO/c1-3-4-9(5-6-10)7-8(2)11/h3-6,10H,7H2,1-2H3/b4-3-,9-5+,10-6+
InChIKeyANILBYUIECRQFO-YFZPFDGNSA-N
MW151.21 g/mol
LogP2.12
Rot. Bonds4

About (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one

(Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one (PubChem CID 135177397) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one.

Molecular Properties

Compound Name(Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one
PubChem CID135177397
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one
SMILES[H]/N=C/C=C(\C=C/C)CC(C)=O
InChIInChI=1S/C9H13NO/c1-3-4-9(5-6-10)7-8(2)11/h3-6,10H,7H2,1-2H3/b4-3-,9-5+,10-6+
InChIKeyANILBYUIECRQFO-YFZPFDGNSA-N
XLogP2.12
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one?
The IUPAC name of (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one (CID 135177397) is (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one.
What is the SMILES notation for (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one?
The canonical SMILES for (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one is [H]/N=C/C=C(\C=C/C)CC(C)=O.
What is the InChIKey of (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one?
The InChIKey is ANILBYUIECRQFO-YFZPFDGNSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-4-9(5-6-10)7-8(2)11/h3-6,10H,7H2,1-2H3/b4-3-,9-5+,10-6+.
What are the key properties of (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one?
(Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one has a molecular weight of 151.21 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-(2-iminoethylidene)hept-5-en-2-one is sourced from PubChem (CID 135177397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).