(4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine

C9H14ClNO — CID 176933398

IUPAC(4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine
SMILESC=C/C(Cl)=C(OC)\C(CC)=N\C
InChIInChI=1S/C9H14ClNO/c1-5-7(10)9(12-4)8(6-2)11-3/h5H,1,6H2,2-4H3/b9-7-,11-8+
InChIKeyZZJXISHIQCSLTI-BYSFRFKNSA-N
MW187.67 g/mol
LogP2.75
Rot. Bonds4

About (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine

(4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine (PubChem CID 176933398) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine.

Molecular Properties

Compound Name(4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine
PubChem CID176933398
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name(4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine
SMILESC=C/C(Cl)=C(OC)\C(CC)=N\C
InChIInChI=1S/C9H14ClNO/c1-5-7(10)9(12-4)8(6-2)11-3/h5H,1,6H2,2-4H3/b9-7-,11-8+
InChIKeyZZJXISHIQCSLTI-BYSFRFKNSA-N
XLogP2.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine?
The IUPAC name of (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine (CID 176933398) is (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine.
What is the SMILES notation for (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine?
The canonical SMILES for (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine is C=C/C(Cl)=C(OC)\C(CC)=N\C.
What is the InChIKey of (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine?
The InChIKey is ZZJXISHIQCSLTI-BYSFRFKNSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-5-7(10)9(12-4)8(6-2)11-3/h5H,1,6H2,2-4H3/b9-7-,11-8+.
What are the key properties of (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine?
(4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine has a molecular weight of 187.67 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-chloro-4-methoxy-N-methylhepta-4,6-dien-3-imine is sourced from PubChem (CID 176933398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).