(3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one

C12H13NO — CID 170238056

IUPAC(3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one
SMILESC=C/C(C(C)=O)=C1/C=CC=C/C1=N\C
InChIInChI=1S/C12H13NO/c1-4-10(9(2)14)11-7-5-6-8-12(11)13-3/h4-8H,1H2,2-3H3/b11-10+,13-12+
InChIKeyZHHTWDHNNGGWJR-AQASXUMVSA-N
MW187.24 g/mol
LogP2.25
Rot. Bonds2

About (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one

(3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one (PubChem CID 170238056) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one.

Molecular Properties

Compound Name(3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one
PubChem CID170238056
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one
SMILESC=C/C(C(C)=O)=C1/C=CC=C/C1=N\C
InChIInChI=1S/C12H13NO/c1-4-10(9(2)14)11-7-5-6-8-12(11)13-3/h4-8H,1H2,2-3H3/b11-10+,13-12+
InChIKeyZHHTWDHNNGGWJR-AQASXUMVSA-N
XLogP2.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one?
The IUPAC name of (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one (CID 170238056) is (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one.
What is the SMILES notation for (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one?
The canonical SMILES for (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one is C=C/C(C(C)=O)=C1/C=CC=C/C1=N\C.
What is the InChIKey of (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one?
The InChIKey is ZHHTWDHNNGGWJR-AQASXUMVSA-N. The full InChI is InChI=1S/C12H13NO/c1-4-10(9(2)14)11-7-5-6-8-12(11)13-3/h4-8H,1H2,2-3H3/b11-10+,13-12+.
What are the key properties of (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one?
(3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one has a molecular weight of 187.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(6-methyliminocyclohexa-2,4-dien-1-ylidene)pent-4-en-2-one is sourced from PubChem (CID 170238056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).