(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile

C11H7BrN2 — CID 101078615

IUPAC(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C11H7BrN2/c12-9-3-1-8(2-4-9)10-5-11(10,6-13)7-14/h1-4,10H,5H2/t10-/m0/s1
InChIKeyIWUGQHLQEUQDOW-JTQLQIEISA-N
MW247.09 g/mol
LogP2.97
Rot. Bonds1

About (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile

(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 101078615) has the molecular formula C11H7BrN2 and a molecular weight of 247.09 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
PubChem CID101078615
Molecular FormulaC11H7BrN2
Molecular Weight247.09 g/mol
Exact Mass245.98
IUPAC Name(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C11H7BrN2/c12-9-3-1-8(2-4-9)10-5-11(10,6-13)7-14/h1-4,10H,5H2/t10-/m0/s1
InChIKeyIWUGQHLQEUQDOW-JTQLQIEISA-N
XLogP2.97
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 12720675
2-(4-phenylphenyl)cyclopropane-1,1-dicarbonitrile
CID 156779666
2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile
CID 12882912
(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile
CID 11359773
3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3349632
(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile
CID 14813941
trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
CID 177150775
diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate
CID 177397861
ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate
CID 101441131
2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one
CID 66551755
2-(4-bromophenyl)-1-ethylcyclopropan-1-amine
CID 84701862
(1R,2R,3R,4S,5S,6R)-5-(4-bromophenyl)tricyclo[2.2.1.02,6]heptane-3-carbonitrile
CID 98514546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile (CID 101078615) is (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile is N#CC1(C#N)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is IWUGQHLQEUQDOW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H7BrN2/c12-9-3-1-8(2-4-9)10-5-11(10,6-13)7-14/h1-4,10H,5H2/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile?
(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 247.09 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 101078615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).