3-(bromomethyl)-5-isocyanobenzonitrile

C9H5BrN2 — CID 58369533

IUPAC3-(bromomethyl)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(CBr)c1
InChIInChI=1S/C9H5BrN2/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4H,5H2
InChIKeyUMDDXIUDPLNZJM-UHFFFAOYSA-N
MW221.06 g/mol
LogP3.00
Rot. Bonds1

About 3-(bromomethyl)-5-isocyanobenzonitrile

3-(bromomethyl)-5-isocyanobenzonitrile (PubChem CID 58369533) has the molecular formula C9H5BrN2 and a molecular weight of 221.06 g/mol. Its IUPAC name is 3-(bromomethyl)-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-5-isocyanobenzonitrile
PubChem CID58369533
Molecular FormulaC9H5BrN2
Molecular Weight221.06 g/mol
Exact Mass219.96
IUPAC Name3-(bromomethyl)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(CBr)c1
InChIInChI=1S/C9H5BrN2/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4H,5H2
InChIKeyUMDDXIUDPLNZJM-UHFFFAOYSA-N
XLogP3.00
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
CID 58299044
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene
CID 158152650
3-isocyano-5-methylbenzonitrile
CID 58369567
ethane;3-isocyanobenzonitrile
CID 91199216
5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 176589195
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile
CID 153484338
3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile
CID 58785147
2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile
CID 159413043
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
3-bromo-5-(2-bromoethyl)benzonitrile
CID 174679514
3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
CID 166038644

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-isocyanobenzonitrile?
The IUPAC name of 3-(bromomethyl)-5-isocyanobenzonitrile (CID 58369533) is 3-(bromomethyl)-5-isocyanobenzonitrile.
What is the SMILES notation for 3-(bromomethyl)-5-isocyanobenzonitrile?
The canonical SMILES for 3-(bromomethyl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-5-isocyanobenzonitrile?
The InChIKey is UMDDXIUDPLNZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4H,5H2.
What are the key properties of 3-(bromomethyl)-5-isocyanobenzonitrile?
3-(bromomethyl)-5-isocyanobenzonitrile has a molecular weight of 221.06 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-isocyanobenzonitrile is sourced from PubChem (CID 58369533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).