1,4-oxazepan-6-yl formate;hydrochloride

C6H12ClNO3 — CID 175544159

IUPAC1,4-oxazepan-6-yl formate;hydrochloride
SMILESCl.O=COC1CNCCOC1
InChIInChI=1S/C6H11NO3.ClH/c8-5-10-6-3-7-1-2-9-4-6;/h5-7H,1-4H2;1H
InChIKeyPSFUZXXOAMKMLX-UHFFFAOYSA-N
MW181.62 g/mol
LogP-0.43
Rot. Bonds2

About 1,4-oxazepan-6-yl formate;hydrochloride

1,4-oxazepan-6-yl formate;hydrochloride (PubChem CID 175544159) has the molecular formula C6H12ClNO3 and a molecular weight of 181.62 g/mol. Its IUPAC name is 1,4-oxazepan-6-yl formate;hydrochloride.

Molecular Properties

Compound Name1,4-oxazepan-6-yl formate;hydrochloride
PubChem CID175544159
Molecular FormulaC6H12ClNO3
Molecular Weight181.62 g/mol
Exact Mass181.05
IUPAC Name1,4-oxazepan-6-yl formate;hydrochloride
SMILESCl.O=COC1CNCCOC1
InChIInChI=1S/C6H11NO3.ClH/c8-5-10-6-3-7-1-2-9-4-6;/h5-7H,1-4H2;1H
InChIKeyPSFUZXXOAMKMLX-UHFFFAOYSA-N
XLogP-0.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-oxolan-3-yl] formate
CID 22868233
morpholin-2-yl formate
CID 91405229
1,3-dioxan-5-yl formate
CID 88894611
(6S)-6-methyl-1,4-oxazepane;hydrochloride
CID 172639102
1,4-oxazepan-6-amine;dihydrochloride
CID 135392997
cyclohexyl formate;piperidine
CID 174620943
formic acid;morpholine
CID 13094120
CID 87713044
CID 87713044
N-morpholin-3-ylformamide
CID 174848034
2-(oxetan-3-yloxymethyl)morpholine
CID 102606417
N-methyl-1,4-oxazepane-6-carboxamide
CID 66510045
tert-butyl formate;1,3-oxazolidine
CID 174393866

Frequently Asked Questions

What is the IUPAC name of 1,4-oxazepan-6-yl formate;hydrochloride?
The IUPAC name of 1,4-oxazepan-6-yl formate;hydrochloride (CID 175544159) is 1,4-oxazepan-6-yl formate;hydrochloride.
What is the SMILES notation for 1,4-oxazepan-6-yl formate;hydrochloride?
The canonical SMILES for 1,4-oxazepan-6-yl formate;hydrochloride is Cl.O=COC1CNCCOC1.
What is the InChIKey of 1,4-oxazepan-6-yl formate;hydrochloride?
The InChIKey is PSFUZXXOAMKMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3.ClH/c8-5-10-6-3-7-1-2-9-4-6;/h5-7H,1-4H2;1H.
What are the key properties of 1,4-oxazepan-6-yl formate;hydrochloride?
1,4-oxazepan-6-yl formate;hydrochloride has a molecular weight of 181.62 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazepan-6-yl formate;hydrochloride is sourced from PubChem (CID 175544159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).