N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride

C12H16ClNO — CID 123361427

IUPACN-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride
SMILESC=CC=C(OC)C(=C)C(C)=C/N=C(\C)Cl
InChIInChI=1S/C12H16ClNO/c1-6-7-12(15-5)10(3)9(2)8-14-11(4)13/h6-8H,1,3H2,2,4-5H3/b9-8?,12-7?,14-11+
InChIKeyYEAAXDLILWOEGA-ZNHMGLTHSA-N
MW225.72 g/mol
LogP3.82
Rot. Bonds5

About N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride

N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride (PubChem CID 123361427) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride.

Molecular Properties

Compound NameN-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride
PubChem CID123361427
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride
SMILESC=CC=C(OC)C(=C)C(C)=C/N=C(\C)Cl
InChIInChI=1S/C12H16ClNO/c1-6-7-12(15-5)10(3)9(2)8-14-11(4)13/h6-8H,1,3H2,2,4-5H3/b9-8?,12-7?,14-11+
InChIKeyYEAAXDLILWOEGA-ZNHMGLTHSA-N
XLogP3.82
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-methoxy-5-methylidenehepta-1,3-diene
CID 169163685
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
CID 144684932
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene
CID 138714273
N'-[(1Z,3E)-2,3-dimethylhexa-1,3,5-trienyl]-N-ethenylethanimidamide
CID 134214435
(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol
CID 145301395
(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(2E,4E)-4-methoxy-N,N-dimethylhepta-2,4,6-trien-3-amine
CID 144795930
N-[(1Z)-buta-1,3-dienyl]ethanimidoyl chloride
CID 89056970
(3Z)-3-methyl-2-methylsulfanylhexa-1,3,5-triene
CID 177208202
N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine
CID 145152774
N-[(Z)-1-(methylamino)ethenyliminomethyl]ethanimidoyl chloride
CID 142861453

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride?
The IUPAC name of N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride (CID 123361427) is N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride.
What is the SMILES notation for N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride?
The canonical SMILES for N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride is C=CC=C(OC)C(=C)C(C)=C/N=C(\C)Cl.
What is the InChIKey of N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride?
The InChIKey is YEAAXDLILWOEGA-ZNHMGLTHSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-6-7-12(15-5)10(3)9(2)8-14-11(4)13/h6-8H,1,3H2,2,4-5H3/b9-8?,12-7?,14-11+.
What are the key properties of N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride?
N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride has a molecular weight of 225.72 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride is sourced from PubChem (CID 123361427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).