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

C13H17NO — CID 143052621

IUPACethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal
SMILESC=c1cccc/c1=C(C=O)/C=N/C.CC
InChIInChI=1S/C11H11NO.C2H6/c1-9-5-3-4-6-11(9)10(8-13)7-12-2;1-2/h3-8H,1H2,2H3;1-2H3/b11-10+,12-7+;
InChIKeyOOCDEOJKKFHJHH-AKCDHGOMSA-N
MW203.28 g/mol
LogP1.17
Rot. Bonds2

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

ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal (PubChem CID 143052621) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal.

Molecular Properties

Compound Nameethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal
PubChem CID143052621
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Nameethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal
SMILESC=c1cccc/c1=C(C=O)/C=N/C.CC
InChIInChI=1S/C11H11NO.C2H6/c1-9-5-3-4-6-11(9)10(8-13)7-12-2;1-2/h3-8H,1H2,2H3;1-2H3/b11-10+,12-7+;
InChIKeyOOCDEOJKKFHJHH-AKCDHGOMSA-N
XLogP1.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.17
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal?
The IUPAC name of ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal (CID 143052621) is ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal.
What is the SMILES notation for ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal?
The canonical SMILES for ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal is C=c1cccc/c1=C(C=O)/C=N/C.CC.
What is the InChIKey of ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal?
The InChIKey is OOCDEOJKKFHJHH-AKCDHGOMSA-N. The full InChI is InChI=1S/C11H11NO.C2H6/c1-9-5-3-4-6-11(9)10(8-13)7-12-2;1-2/h3-8H,1H2,2H3;1-2H3/b11-10+,12-7+;.
What are the key properties of ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal?
ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal has a molecular weight of 203.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-3-methyliminopropanal is sourced from PubChem (CID 143052621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).