2-(1,4-Oxazepan-4-yl)acetonitrile

HCID 62059577

Notes Reactions

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Basic information

CAS: 911300-70-4
Standard SMILES: N#CCN1CCCOCC1
InChIKey: VZRBRSNTOIHFTG-UHFFFAOYSA-N
Molecular formula: C7H12N2O
Average molar mass: 140.18 g/mol
Monoisotopic mass: 140.09496301

Names & identifiers

Preferred name: 2-(1,4-Oxazepan-4-yl)acetonitrile
IUPAC: 2-(1,4-oxazepan-4-yl)acetonitrile

Names & synonyms

2-(1,4-oxazepan-4-yl)acetonitrile911300-70-4SCHEMBL2249699VZRBRSNTOIHFTG-UHFFFAOYSA-N(1,4-Oxazepan-4-yl)acetonitrileDTXSID401264431MFCD17258081SY488486Tetrahydro-1,4-oxazepine-4(5H)-acetonitrile

Database identifiers

CAS: 911300-70-4
PubChem CID: 62059577
DTXSID: DTXSID401264431

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 138

Related reactions

4 records

New reaction record

HRID 144888As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 1669207As productuspto-grants-2011_08

HRID 1669208As reactantuspto-grants-2011_08

HRID 2134956As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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