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

C12H22ClNO — CID 126844596

IUPAC(4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride
SMILESC(=C1/CCCNCC1)\C1CCCCO1.Cl
InChIInChI=1S/C12H21NO.ClH/c1-2-9-14-12(5-1)10-11-4-3-7-13-8-6-11;/h10,12-13H,1-9H2;1H/b11-10-;
InChIKeyCNWPUGSOLWQFDA-GMFCBQQYSA-N
MW231.77 g/mol
LogP2.68
Rot. Bonds1

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

(4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride (PubChem CID 126844596) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride.

Molecular Properties

Compound Name(4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride
PubChem CID126844596
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name(4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride
SMILESC(=C1/CCCNCC1)\C1CCCCO1.Cl
InChIInChI=1S/C12H21NO.ClH/c1-2-9-14-12(5-1)10-11-4-3-7-13-8-6-11;/h10,12-13H,1-9H2;1H/b11-10-;
InChIKeyCNWPUGSOLWQFDA-GMFCBQQYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride?
The IUPAC name of (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride (CID 126844596) is (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride.
What is the SMILES notation for (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride?
The canonical SMILES for (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride is C(=C1/CCCNCC1)\C1CCCCO1.Cl.
What is the InChIKey of (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride?
The InChIKey is CNWPUGSOLWQFDA-GMFCBQQYSA-N. The full InChI is InChI=1S/C12H21NO.ClH/c1-2-9-14-12(5-1)10-11-4-3-7-13-8-6-11;/h10,12-13H,1-9H2;1H/b11-10-;.
What are the key properties of (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride?
(4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride has a molecular weight of 231.77 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(oxan-2-ylmethylidene)azepane;hydrochloride is sourced from PubChem (CID 126844596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).