(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal

C11H11NO — CID 126571882

IUPAC(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal
SMILESC=c1cccc/c1=C(C=O)/C=N/C
InChIInChI=1S/C11H11NO/c1-9-5-3-4-6-11(9)10(8-13)7-12-2/h3-8H,1H2,2H3/b11-10+,12-7+
InChIKeyRWWJQDRKLPOONN-MLKCCRLUSA-N
MW173.21 g/mol
LogP0.15
Rot. Bonds2

About (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal

(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal (PubChem CID 126571882) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal.

Molecular Properties

Compound Name(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal
PubChem CID126571882
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal
SMILESC=c1cccc/c1=C(C=O)/C=N/C
InChIInChI=1S/C11H11NO/c1-9-5-3-4-6-11(9)10(8-13)7-12-2/h3-8H,1H2,2H3/b11-10+,12-7+
InChIKeyRWWJQDRKLPOONN-MLKCCRLUSA-N
XLogP0.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal?
The IUPAC name of (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal (CID 126571882) is (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal.
What is the SMILES notation for (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal?
The canonical SMILES for (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal is C=c1cccc/c1=C(C=O)/C=N/C.
What is the InChIKey of (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal?
The InChIKey is RWWJQDRKLPOONN-MLKCCRLUSA-N. The full InChI is InChI=1S/C11H11NO/c1-9-5-3-4-6-11(9)10(8-13)7-12-2/h3-8H,1H2,2H3/b11-10+,12-7+.
What are the key properties of (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal?
(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal has a molecular weight of 173.21 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal is sourced from PubChem (CID 126571882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).