4-bromo-2-cyclopropylbenzonitrile

C10H8BrN — CID 66520958

IUPAC4-bromo-2-cyclopropylbenzonitrile
SMILESN#Cc1ccc(Br)cc1C1CC1
InChIInChI=1S/C10H8BrN/c11-9-4-3-8(6-12)10(5-9)7-1-2-7/h3-5,7H,1-2H2
InChIKeyNXTOHBJNPKCRAN-UHFFFAOYSA-N
MW222.08 g/mol
LogP3.20
Rot. Bonds1

About 4-bromo-2-cyclopropylbenzonitrile

4-bromo-2-cyclopropylbenzonitrile (PubChem CID 66520958) has the molecular formula C10H8BrN and a molecular weight of 222.08 g/mol. Its IUPAC name is 4-bromo-2-cyclopropylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-cyclopropylbenzonitrile
PubChem CID66520958
Molecular FormulaC10H8BrN
Molecular Weight222.08 g/mol
Exact Mass220.98
IUPAC Name4-bromo-2-cyclopropylbenzonitrile
SMILESN#Cc1ccc(Br)cc1C1CC1
InChIInChI=1S/C10H8BrN/c11-9-4-3-8(6-12)10(5-9)7-1-2-7/h3-5,7H,1-2H2
InChIKeyNXTOHBJNPKCRAN-UHFFFAOYSA-N
XLogP3.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-2-cyclopropylbenzonitrile
CID 90240370
4-(aminomethyl)-2-cyclopropylbenzonitrile
CID 177223075
2-cyclopropyl-4-(hydroxymethyl)benzonitrile
CID 118268979
2-cyclopropyl-4-(trifluoromethyl)benzonitrile
CID 90241288
2-cyclopropyl-4-propan-2-yloxybenzonitrile
CID 176886654
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
4-bromo-2-sulfanylbenzonitrile
CID 70106484
2-(4-cyano-3-cyclopropylphenyl)acetic acid
CID 153387624
azane;4-bromo-2-hydroxybenzonitrile
CID 135147435
4-bromotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;methane
CID 159281045
copper;2,4-dibromobenzonitrile;dicyanide
CID 162195305
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-cyclopropylbenzonitrile?
The IUPAC name of 4-bromo-2-cyclopropylbenzonitrile (CID 66520958) is 4-bromo-2-cyclopropylbenzonitrile.
What is the SMILES notation for 4-bromo-2-cyclopropylbenzonitrile?
The canonical SMILES for 4-bromo-2-cyclopropylbenzonitrile is N#Cc1ccc(Br)cc1C1CC1.
What is the InChIKey of 4-bromo-2-cyclopropylbenzonitrile?
The InChIKey is NXTOHBJNPKCRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN/c11-9-4-3-8(6-12)10(5-9)7-1-2-7/h3-5,7H,1-2H2.
What are the key properties of 4-bromo-2-cyclopropylbenzonitrile?
4-bromo-2-cyclopropylbenzonitrile has a molecular weight of 222.08 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyclopropylbenzonitrile is sourced from PubChem (CID 66520958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).