2-(1-azidoethyl)-4-bromobenzonitrile

C9H7BrN4 — CID 118225334

IUPAC2-(1-azidoethyl)-4-bromobenzonitrile
SMILESCC(N=[N+]=[N-])c1cc(Br)ccc1C#N
InChIInChI=1S/C9H7BrN4/c1-6(13-14-12)9-4-8(10)3-2-7(9)5-11/h2-4,6H,1H3
InChIKeyLTEIZXUOSYJURM-UHFFFAOYSA-N
MW251.09 g/mol
LogP3.69
Rot. Bonds2

About 2-(1-azidoethyl)-4-bromobenzonitrile

2-(1-azidoethyl)-4-bromobenzonitrile (PubChem CID 118225334) has the molecular formula C9H7BrN4 and a molecular weight of 251.09 g/mol. Its IUPAC name is 2-(1-azidoethyl)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(1-azidoethyl)-4-bromobenzonitrile
PubChem CID118225334
Molecular FormulaC9H7BrN4
Molecular Weight251.09 g/mol
Exact Mass249.99
IUPAC Name2-(1-azidoethyl)-4-bromobenzonitrile
SMILESCC(N=[N+]=[N-])c1cc(Br)ccc1C#N
InChIInChI=1S/C9H7BrN4/c1-6(13-14-12)9-4-8(10)3-2-7(9)5-11/h2-4,6H,1H3
InChIKeyLTEIZXUOSYJURM-UHFFFAOYSA-N
XLogP3.69
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
CID 125469489
5-bromo-2-pentan-2-ylbenzonitrile
CID 126694842
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770615
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile
CID 114901426
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
CID 114901512
4-bromo-2-sulfanylbenzonitrile
CID 70106484
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548

Frequently Asked Questions

What is the IUPAC name of 2-(1-azidoethyl)-4-bromobenzonitrile?
The IUPAC name of 2-(1-azidoethyl)-4-bromobenzonitrile (CID 118225334) is 2-(1-azidoethyl)-4-bromobenzonitrile.
What is the SMILES notation for 2-(1-azidoethyl)-4-bromobenzonitrile?
The canonical SMILES for 2-(1-azidoethyl)-4-bromobenzonitrile is CC(N=[N+]=[N-])c1cc(Br)ccc1C#N.
What is the InChIKey of 2-(1-azidoethyl)-4-bromobenzonitrile?
The InChIKey is LTEIZXUOSYJURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4/c1-6(13-14-12)9-4-8(10)3-2-7(9)5-11/h2-4,6H,1H3.
What are the key properties of 2-(1-azidoethyl)-4-bromobenzonitrile?
2-(1-azidoethyl)-4-bromobenzonitrile has a molecular weight of 251.09 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azidoethyl)-4-bromobenzonitrile is sourced from PubChem (CID 118225334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).