1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile

C13H15BrN2 — CID 104812885

IUPAC1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cncc(Br)c2)CCCCC1
InChIInChI=1S/C13H15BrN2/c14-12-6-11(8-16-9-12)7-13(10-15)4-2-1-3-5-13/h6,8-9H,1-5,7H2
InChIKeyMOISFRJDSATKTM-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.86
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile

1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 104812885) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile
PubChem CID104812885
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cncc(Br)c2)CCCCC1
InChIInChI=1S/C13H15BrN2/c14-12-6-11(8-16-9-12)7-13(10-15)4-2-1-3-5-13/h6,8-9H,1-5,7H2
InChIKeyMOISFRJDSATKTM-UHFFFAOYSA-N
XLogP3.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 113456041
1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65377840
1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
CID 65389916
1-[(5-bromo-3-pyridinyl)methyl]-2-cyclohexylcyclohexan-1-amine
CID 104802735
1-[(4-chlorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377832
1-[(4-hydroxyphenyl)methyl]cyclooctane-1-carbonitrile
CID 80602331
1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65378669
1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile
CID 65491776
1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377629
1-[(4-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80602529
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389915
1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80601577

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile (CID 104812885) is 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile is N#CC1(Cc2cncc(Br)c2)CCCCC1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is MOISFRJDSATKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c14-12-6-11(8-16-9-12)7-13(10-15)4-2-1-3-5-13/h6,8-9H,1-5,7H2.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile?
1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 104812885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).