4-bromobenzonitrile

C7H4BrN — CID 12162

IUPAC4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1
InChIInChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKeyHQSCPPCMBMFJJN-UHFFFAOYSA-N
MW182.02 g/mol
LogP2.32
Rot. Bonds

About 4-bromobenzonitrile

4-bromobenzonitrile (PubChem CID 12162) has the molecular formula C7H4BrN and a molecular weight of 182.02 g/mol. Its IUPAC name is 4-bromobenzonitrile.

Molecular Properties

Compound Name4-bromobenzonitrile
PubChem CID12162
Molecular FormulaC7H4BrN
Molecular Weight182.02 g/mol
Exact Mass180.95
IUPAC Name4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1
InChIInChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKeyHQSCPPCMBMFJJN-UHFFFAOYSA-N
XLogP2.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.02
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Bromobenzyl Cyanide
CID 22044
4-Bromotoluene
CID 7805
4-Bromobenzyl bromide
CID 68527
3-Bromobenzonitrile
CID 23381
Benzeneacetonitrile, 4-bromo-
CID 27914
4-Bromostyrene
CID 16263
2-Bromobenzonitrile
CID 16272
2-(4-Bromobenzylidene)malononitrile
CID 219340
2-Bromobenzyl cyanide
CID 29625
Benzonitrile, 3-(bromomethyl)-
CID 97249
2-Bromobenzylidenemalononitrile
CID 17605
4-Bromo-2-fluorobenzonitrile
CID 736029

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzonitrile?
The IUPAC name of 4-bromobenzonitrile (CID 12162) is 4-bromobenzonitrile.
What is the SMILES notation for 4-bromobenzonitrile?
The canonical SMILES for 4-bromobenzonitrile is N#Cc1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzonitrile?
The InChIKey is HQSCPPCMBMFJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H.
What are the key properties of 4-bromobenzonitrile?
4-bromobenzonitrile has a molecular weight of 182.02 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzonitrile is sourced from PubChem (CID 12162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).