1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile

C12H10BrN — CID 166161953

IUPAC1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1CC(C#N)(c2ccc(Br)cc2)C1
InChIInChI=1S/C12H10BrN/c1-9-6-12(7-9,8-14)10-2-4-11(13)5-3-10/h2-5H,1,6-7H2
InChIKeyLAPYDPXKEOYHSV-UHFFFAOYSA-N
MW248.12 g/mol
LogP3.56
Rot. Bonds1

About 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile

1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile (PubChem CID 166161953) has the molecular formula C12H10BrN and a molecular weight of 248.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile
PubChem CID166161953
Molecular FormulaC12H10BrN
Molecular Weight248.12 g/mol
Exact Mass247.00
IUPAC Name1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile
SMILESC=C1CC(C#N)(c2ccc(Br)cc2)C1
InChIInChI=1S/C12H10BrN/c1-9-6-12(7-9,8-14)10-2-4-11(13)5-3-10/h2-5H,1,6-7H2
InChIKeyLAPYDPXKEOYHSV-UHFFFAOYSA-N
XLogP3.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile (CID 166161953) is 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile is C=C1CC(C#N)(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile?
The InChIKey is LAPYDPXKEOYHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN/c1-9-6-12(7-9,8-14)10-2-4-11(13)5-3-10/h2-5H,1,6-7H2.
What are the key properties of 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile?
1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile has a molecular weight of 248.12 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile is sourced from PubChem (CID 166161953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).