2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile

C14H15Br2N — CID 130451899

IUPAC2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile
SMILESN#CCC1(Cc2cc(Br)cc(Br)c2)CCCC1
InChIInChI=1S/C14H15Br2N/c15-12-7-11(8-13(16)9-12)10-14(5-6-17)3-1-2-4-14/h7-9H,1-5,10H2
InChIKeyHCIVXRMYGKPOPF-UHFFFAOYSA-N
MW357.09 g/mol
LogP5.23
Rot. Bonds3

About 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile

2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile (PubChem CID 130451899) has the molecular formula C14H15Br2N and a molecular weight of 357.09 g/mol. Its IUPAC name is 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile
PubChem CID130451899
Molecular FormulaC14H15Br2N
Molecular Weight357.09 g/mol
Exact Mass354.96
IUPAC Name2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile
SMILESN#CCC1(Cc2cc(Br)cc(Br)c2)CCCC1
InChIInChI=1S/C14H15Br2N/c15-12-7-11(8-13(16)9-12)10-14(5-6-17)3-1-2-4-14/h7-9H,1-5,10H2
InChIKeyHCIVXRMYGKPOPF-UHFFFAOYSA-N
XLogP5.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.09
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(3-bromo-5-methylphenyl)cyclopentyl]acetonitrile
CID 129285142
1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile
CID 104812885
N-[[1-[(3-bromo-5-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 79697362
1-[(3-bromo-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 79701490
1-[(3-bromo-5-fluorophenyl)methyl]cycloheptan-1-amine
CID 79701350
2-[1-[(6-bromo-4-fluorobenzimidazol-1-yl)methyl]cyclopropyl]acetonitrile
CID 175853680
2-[1-[[(4-bromophenyl)methyl-methylamino]methyl]cyclopropyl]acetonitrile
CID 65492388
1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
CID 65389916
2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
CID 79887273
1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65377840
3,5-dibromo-N-[[1-(bromomethyl)cyclopentyl]methyl]benzamide
CID 107975182
1-[1-[(4-bromophenyl)methyl]cyclopentyl]-N-methylmethanamine
CID 62724385

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile?
The IUPAC name of 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile (CID 130451899) is 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile?
The canonical SMILES for 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile is N#CCC1(Cc2cc(Br)cc(Br)c2)CCCC1.
What is the InChIKey of 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile?
The InChIKey is HCIVXRMYGKPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2N/c15-12-7-11(8-13(16)9-12)10-14(5-6-17)3-1-2-4-14/h7-9H,1-5,10H2.
What are the key properties of 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile?
2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile has a molecular weight of 357.09 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dibromophenyl)methyl]cyclopentyl]acetonitrile is sourced from PubChem (CID 130451899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).