trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile

C11H10BrN — CID 177150775

IUPACtrans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
SMILESC[C@H]1C[C@]1(C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN/c1-8-6-11(8,7-13)9-2-4-10(12)5-3-9/h2-5,8H,6H2,1H3/t8-,11+/m0/s1
InChIKeyPPLRBURWPRYMQF-GZMMTYOYSA-N
MW236.11 g/mol
LogP3.25
Rot. Bonds1

About trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile

trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile (PubChem CID 177150775) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
PubChem CID177150775
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Nametrans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
SMILESC[C@H]1C[C@]1(C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN/c1-8-6-11(8,7-13)9-2-4-10(12)5-3-9/h2-5,8H,6H2,1H3/t8-,11+/m0/s1
InChIKeyPPLRBURWPRYMQF-GZMMTYOYSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile
CID 143618098
1-(4-bromophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 82382874
1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
CID 116842213
1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile
CID 116842130
2-methyl-1-phenylcyclobutane-1-carbonitrile
CID 23294917
(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 101078615
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
CID 116842214
1-[1-(4-bromophenyl)-2-methylcyclopropyl]-N-methylmethanamine
CID 83729543
1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile
CID 65003606
4-(4-bromophenyl)piperidine-4-carbonitrile;ethane
CID 144857874
1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile
CID 166161953
cis-(1S,2R)-2-(4-bromophenyl)-2-methylcyclopropan-1-amine
CID 94419650

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile (CID 177150775) is trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile is C[C@H]1C[C@]1(C#N)c1ccc(Br)cc1.
What is the InChIKey of trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile?
The InChIKey is PPLRBURWPRYMQF-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H10BrN/c1-8-6-11(8,7-13)9-2-4-10(12)5-3-9/h2-5,8H,6H2,1H3/t8-,11+/m0/s1.
What are the key properties of trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile?
trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile has a molecular weight of 236.11 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 177150775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).