4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile

C11H11BrN2 — CID 114901416

IUPAC4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
SMILESCN(c1cc(Br)ccc1C#N)C1CC1
InChIInChI=1S/C11H11BrN2/c1-14(10-4-5-10)11-6-9(12)3-2-8(11)7-13/h2-3,6,10H,4-5H2,1H3
InChIKeyNPTJDZVJJLZVSG-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.92
Rot. Bonds2

About 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile

4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile (PubChem CID 114901416) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
PubChem CID114901416
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
SMILESCN(c1cc(Br)ccc1C#N)C1CC1
InChIInChI=1S/C11H11BrN2/c1-14(10-4-5-10)11-6-9(12)3-2-8(11)7-13/h2-3,6,10H,4-5H2,1H3
InChIKeyNPTJDZVJJLZVSG-UHFFFAOYSA-N
XLogP2.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
4-bromo-2-N-cyclopropyl-2-N-methylbenzene-1,2-diamine
CID 65343671
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile
CID 114893906
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
CID 63094075
4-bromo-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 114901540
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
CID 114901512
1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870
4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
CID 107280809
4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 114901541
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile (CID 114901416) is 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile is CN(c1cc(Br)ccc1C#N)C1CC1.
What is the InChIKey of 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile?
The InChIKey is NPTJDZVJJLZVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c1-14(10-4-5-10)11-6-9(12)3-2-8(11)7-13/h2-3,6,10H,4-5H2,1H3.
What are the key properties of 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile?
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile has a molecular weight of 251.13 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile is sourced from PubChem (CID 114901416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).