(3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide

C15H17ClN2O — CID 163657374

IUPAC(3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide
SMILESC=C(/C=c1/cc(Cl)cnc1=C)C/C=C/CC(=O)NC
InChIInChI=1S/C15H17ClN2O/c1-11(6-4-5-7-15(19)17-3)8-13-9-14(16)10-18-12(13)2/h4-5,8-10H,1-2,6-7H2,3H3,(H,17,19)/b5-4+,13-8-
InChIKeyIRKSJFYYKFEZEL-YOZMUXFTSA-N
MW276.77 g/mol
LogP1.56
Rot. Bonds5

About (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide

(3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide (PubChem CID 163657374) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide.

Molecular Properties

Compound Name(3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide
PubChem CID163657374
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name(3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide
SMILESC=C(/C=c1/cc(Cl)cnc1=C)C/C=C/CC(=O)NC
InChIInChI=1S/C15H17ClN2O/c1-11(6-4-5-7-15(19)17-3)8-13-9-14(16)10-18-12(13)2/h4-5,8-10H,1-2,6-7H2,3H3,(H,17,19)/b5-4+,13-8-
InChIKeyIRKSJFYYKFEZEL-YOZMUXFTSA-N
XLogP1.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide?
The IUPAC name of (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide (CID 163657374) is (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide.
What is the SMILES notation for (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide?
The canonical SMILES for (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide is C=C(/C=c1/cc(Cl)cnc1=C)C/C=C/CC(=O)NC.
What is the InChIKey of (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide?
The InChIKey is IRKSJFYYKFEZEL-YOZMUXFTSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-11(6-4-5-7-15(19)17-3)8-13-9-14(16)10-18-12(13)2/h4-5,8-10H,1-2,6-7H2,3H3,(H,17,19)/b5-4+,13-8-.
What are the key properties of (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide?
(3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide has a molecular weight of 276.77 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(Z)-(5-chloro-2-methylidene-3-pyridinylidene)methyl]-N-methylhepta-3,6-dienamide is sourced from PubChem (CID 163657374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).