(4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride

C11H20ClNO — CID 126845595

IUPAC(4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride
SMILESC(=C1/CCCNCC1)\C1CCCO1.Cl
InChIInChI=1S/C11H19NO.ClH/c1-3-10(5-7-12-6-1)9-11-4-2-8-13-11;/h9,11-12H,1-8H2;1H/b10-9-;
InChIKeyZTUYGZKHIBMPPP-KVVVOXFISA-N
MW217.74 g/mol
LogP2.29
Rot. Bonds1

About (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride

(4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride (PubChem CID 126845595) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride.

Molecular Properties

Compound Name(4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride
PubChem CID126845595
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name(4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride
SMILESC(=C1/CCCNCC1)\C1CCCO1.Cl
InChIInChI=1S/C11H19NO.ClH/c1-3-10(5-7-12-6-1)9-11-4-2-8-13-11;/h9,11-12H,1-8H2;1H/b10-9-;
InChIKeyZTUYGZKHIBMPPP-KVVVOXFISA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.29
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 (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride?
The IUPAC name of (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride (CID 126845595) is (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride.
What is the SMILES notation for (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride?
The canonical SMILES for (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride is C(=C1/CCCNCC1)\C1CCCO1.Cl.
What is the InChIKey of (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride?
The InChIKey is ZTUYGZKHIBMPPP-KVVVOXFISA-N. The full InChI is InChI=1S/C11H19NO.ClH/c1-3-10(5-7-12-6-1)9-11-4-2-8-13-11;/h9,11-12H,1-8H2;1H/b10-9-;.
What are the key properties of (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride?
(4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride has a molecular weight of 217.74 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(oxolan-2-ylmethylidene)azepane;hydrochloride is sourced from PubChem (CID 126845595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).