1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile

C13H15BrN2 — CID 64515205

IUPAC1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(Nc2ccccc2Br)C1
InChIInChI=1S/C13H15BrN2/c1-10-6-7-13(8-10,9-15)16-12-5-3-2-4-11(12)14/h2-5,10,16H,6-8H2,1H3
InChIKeyNNBSAEMVAWWPSR-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.94
Rot. Bonds2

About 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile

1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile (PubChem CID 64515205) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile
PubChem CID64515205
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(Nc2ccccc2Br)C1
InChIInChI=1S/C13H15BrN2/c1-10-6-7-13(8-10,9-15)16-12-5-3-2-4-11(12)14/h2-5,10,16H,6-8H2,1H3
InChIKeyNNBSAEMVAWWPSR-UHFFFAOYSA-N
XLogP3.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile (CID 64515205) is 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile is CC1CCC(C#N)(Nc2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile?
The InChIKey is NNBSAEMVAWWPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-10-6-7-13(8-10,9-15)16-12-5-3-2-4-11(12)14/h2-5,10,16H,6-8H2,1H3.
What are the key properties of 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile?
1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 64515205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).