(4Z)-4-(oxan-4-ylmethylidene)azepane

C12H21NO — CID 103983718

IUPAC(4Z)-4-(oxan-4-ylmethylidene)azepane
SMILESC(=C1/CCCNCC1)\C1CCOCC1
InChIInChI=1S/C12H21NO/c1-2-11(3-7-13-6-1)10-12-4-8-14-9-5-12/h10,12-13H,1-9H2/b11-10-
InChIKeyGBNYBRZGQOWGRP-KHPPLWFESA-N
MW195.31 g/mol
LogP2.11
Rot. Bonds1

About (4Z)-4-(oxan-4-ylmethylidene)azepane

(4Z)-4-(oxan-4-ylmethylidene)azepane (PubChem CID 103983718) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (4Z)-4-(oxan-4-ylmethylidene)azepane.

Molecular Properties

Compound Name(4Z)-4-(oxan-4-ylmethylidene)azepane
PubChem CID103983718
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(4Z)-4-(oxan-4-ylmethylidene)azepane
SMILESC(=C1/CCCNCC1)\C1CCOCC1
InChIInChI=1S/C12H21NO/c1-2-11(3-7-13-6-1)10-12-4-8-14-9-5-12/h10,12-13H,1-9H2/b11-10-
InChIKeyGBNYBRZGQOWGRP-KHPPLWFESA-N
XLogP2.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.11
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-(oxan-4-ylmethylidene)azepane?
The IUPAC name of (4Z)-4-(oxan-4-ylmethylidene)azepane (CID 103983718) is (4Z)-4-(oxan-4-ylmethylidene)azepane.
What is the SMILES notation for (4Z)-4-(oxan-4-ylmethylidene)azepane?
The canonical SMILES for (4Z)-4-(oxan-4-ylmethylidene)azepane is C(=C1/CCCNCC1)\C1CCOCC1.
What is the InChIKey of (4Z)-4-(oxan-4-ylmethylidene)azepane?
The InChIKey is GBNYBRZGQOWGRP-KHPPLWFESA-N. The full InChI is InChI=1S/C12H21NO/c1-2-11(3-7-13-6-1)10-12-4-8-14-9-5-12/h10,12-13H,1-9H2/b11-10-.
What are the key properties of (4Z)-4-(oxan-4-ylmethylidene)azepane?
(4Z)-4-(oxan-4-ylmethylidene)azepane has a molecular weight of 195.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(oxan-4-ylmethylidene)azepane is sourced from PubChem (CID 103983718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).