1-bromo-3-ethoxycyclobutane-1-carbonitrile

C7H10BrNO — CID 106824047

IUPAC1-bromo-3-ethoxycyclobutane-1-carbonitrile
SMILESCCOC1CC(Br)(C#N)C1
InChIInChI=1S/C7H10BrNO/c1-2-10-6-3-7(8,4-6)5-9/h6H,2-4H2,1H3
InChIKeyWZPCJDWWNXTOPW-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.84
Rot. Bonds2

About 1-bromo-3-ethoxycyclobutane-1-carbonitrile

1-bromo-3-ethoxycyclobutane-1-carbonitrile (PubChem CID 106824047) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 1-bromo-3-ethoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-bromo-3-ethoxycyclobutane-1-carbonitrile
PubChem CID106824047
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name1-bromo-3-ethoxycyclobutane-1-carbonitrile
SMILESCCOC1CC(Br)(C#N)C1
InChIInChI=1S/C7H10BrNO/c1-2-10-6-3-7(8,4-6)5-9/h6H,2-4H2,1H3
InChIKeyWZPCJDWWNXTOPW-UHFFFAOYSA-N
XLogP1.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)-3-ethoxycyclobutane-1-carbonitrile
CID 106823949
3-ethoxy-1-(propan-2-ylamino)cyclobutane-1-carbonitrile
CID 106822385
3-ethoxy-1-(2-methylpropylamino)cyclobutane-1-carbonitrile
CID 106822413
3-ethoxy-1-(2,2,2-trifluoroethylamino)cyclobutane-1-carbonitrile
CID 106822496
3-ethoxy-1-(3-hydroxypropylamino)cyclobutane-1-carbonitrile
CID 106822514
2-(bromomethyl)-5-ethoxyspiro[2.3]hexane
CID 106824984
3-ethoxy-1-(4-fluoroanilino)cyclobutane-1-carbonitrile
CID 106822392
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carbonitrile
CID 106822518
4-ethoxy-1-hydroxy-2,2,6,6-tetramethylpiperidine
CID 18371974
6-ethoxy-1-azaspiro[3.3]heptane
CID 106824536
ethane;6-ethoxy-2-azaspiro[3.3]heptane
CID 170737877
1-(difluoromethyl)-3-ethoxycyclobutan-1-ol
CID 106823329

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethoxycyclobutane-1-carbonitrile?
The IUPAC name of 1-bromo-3-ethoxycyclobutane-1-carbonitrile (CID 106824047) is 1-bromo-3-ethoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 1-bromo-3-ethoxycyclobutane-1-carbonitrile?
The canonical SMILES for 1-bromo-3-ethoxycyclobutane-1-carbonitrile is CCOC1CC(Br)(C#N)C1.
What is the InChIKey of 1-bromo-3-ethoxycyclobutane-1-carbonitrile?
The InChIKey is WZPCJDWWNXTOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-2-10-6-3-7(8,4-6)5-9/h6H,2-4H2,1H3.
What are the key properties of 1-bromo-3-ethoxycyclobutane-1-carbonitrile?
1-bromo-3-ethoxycyclobutane-1-carbonitrile has a molecular weight of 204.07 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 106824047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).