1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile

C13H14BrN — CID 116929246

IUPAC1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCc1ccc(Br)cc1CC1(C#N)CCC1
InChIInChI=1S/C13H14BrN/c1-10-3-4-12(14)7-11(10)8-13(9-15)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyMVKIBGKELQZEJJ-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.99
Rot. Bonds2

About 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile

1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 116929246) has the molecular formula C13H14BrN and a molecular weight of 264.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID116929246
Molecular FormulaC13H14BrN
Molecular Weight264.17 g/mol
Exact Mass263.03
IUPAC Name1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCc1ccc(Br)cc1CC1(C#N)CCC1
InChIInChI=1S/C13H14BrN/c1-10-3-4-12(14)7-11(10)8-13(9-15)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyMVKIBGKELQZEJJ-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80601577
1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377629
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389915
1-[(4-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80602529
1-[(4-methoxy-2,5-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929182
N-[(5-bromo-2-methylphenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183329
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
1-[(2,5-dimethylphenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65393065
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929195
1-[(5-bromo-2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423876
1-[1-[(5-bromo-2-methylphenyl)methyl]cyclopropyl]ethanone
CID 130609745

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile (CID 116929246) is 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile is Cc1ccc(Br)cc1CC1(C#N)CCC1.
What is the InChIKey of 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is MVKIBGKELQZEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN/c1-10-3-4-12(14)7-11(10)8-13(9-15)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile?
1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 264.17 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116929246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).