1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile

C14H17BrN2 — CID 80706082

IUPAC1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Nc2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrN2/c1-13(2)7-8-14(9-13,10-16)17-12-5-3-11(15)4-6-12/h3-6,17H,7-9H2,1-2H3
InChIKeyXBITZXZDXASPCU-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.33
Rot. Bonds2

About 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile

1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile (PubChem CID 80706082) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile
PubChem CID80706082
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Nc2ccc(Br)cc2)C1
InChIInChI=1S/C14H17BrN2/c1-13(2)7-8-14(9-13,10-16)17-12-5-3-11(15)4-6-12/h3-6,17H,7-9H2,1-2H3
InChIKeyXBITZXZDXASPCU-UHFFFAOYSA-N
XLogP4.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile (CID 80706082) is 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile is CC1(C)CCC(C#N)(Nc2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile?
The InChIKey is XBITZXZDXASPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-13(2)7-8-14(9-13,10-16)17-12-5-3-11(15)4-6-12/h3-6,17H,7-9H2,1-2H3.
What are the key properties of 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile?
1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile has a molecular weight of 293.21 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 80706082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).