(4Z)-4-(2-methoxyethylidene)azepane;hydrochloride

C9H18ClNO — CID 126845441

IUPAC(4Z)-4-(2-methoxyethylidene)azepane;hydrochloride
SMILESCOC/C=C1/CCCNCC1.Cl
InChIInChI=1S/C9H17NO.ClH/c1-11-8-5-9-3-2-6-10-7-4-9;/h5,10H,2-4,6-8H2,1H3;1H/b9-5-;
InChIKeyACUWPUWJOKSETJ-UYTGOYFPSA-N
MW191.70 g/mol
LogP1.75
Rot. Bonds2

About (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride

(4Z)-4-(2-methoxyethylidene)azepane;hydrochloride (PubChem CID 126845441) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride.

Molecular Properties

Compound Name(4Z)-4-(2-methoxyethylidene)azepane;hydrochloride
PubChem CID126845441
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name(4Z)-4-(2-methoxyethylidene)azepane;hydrochloride
SMILESCOC/C=C1/CCCNCC1.Cl
InChIInChI=1S/C9H17NO.ClH/c1-11-8-5-9-3-2-6-10-7-4-9;/h5,10H,2-4,6-8H2,1H3;1H/b9-5-;
InChIKeyACUWPUWJOKSETJ-UYTGOYFPSA-N
XLogP1.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 143148144
CID 143148144
CID 144515525
CID 144515525
CID 103143070
CID 103143070
CID 103983692
CID 103983692
CID 104863211
CID 104863211
CID 115012104
CID 115012104
CID 115013636
CID 115013636
CID 115016581
CID 115016581
CID 126844596
CID 126844596
CID 126845428
CID 126845428
CID 126845436
CID 126845436
CID 126845442
CID 126845442

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride?
The IUPAC name of (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride (CID 126845441) is (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride.
What is the SMILES notation for (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride?
The canonical SMILES for (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride is COC/C=C1/CCCNCC1.Cl.
What is the InChIKey of (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride?
The InChIKey is ACUWPUWJOKSETJ-UYTGOYFPSA-N. The full InChI is InChI=1S/C9H17NO.ClH/c1-11-8-5-9-3-2-6-10-7-4-9;/h5,10H,2-4,6-8H2,1H3;1H/b9-5-;.
What are the key properties of (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride?
(4Z)-4-(2-methoxyethylidene)azepane;hydrochloride has a molecular weight of 191.70 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2-methoxyethylidene)azepane;hydrochloride is sourced from PubChem (CID 126845441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).