1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile

C13H16BrNS — CID 65389916

IUPAC1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2cc(Br)cs2)CCCCCC1
InChIInChI=1S/C13H16BrNS/c14-11-7-12(16-9-11)8-13(10-15)5-3-1-2-4-6-13/h7,9H,1-6,8H2
InChIKeyUZHZGLKRDAYFAK-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.92
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile

1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile (PubChem CID 65389916) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
PubChem CID65389916
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2cc(Br)cs2)CCCCCC1
InChIInChI=1S/C13H16BrNS/c14-11-7-12(16-9-11)8-13(10-15)5-3-1-2-4-6-13/h7,9H,1-6,8H2
InChIKeyUZHZGLKRDAYFAK-UHFFFAOYSA-N
XLogP4.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873
1-[[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]methyl]cyclobutane-1-carbonitrile
CID 116969424
1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile
CID 104812885
4-bromo-2-[[1-(bromomethyl)cyclobutyl]methyl]thiophene
CID 66049313
1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80601577
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-(thiophen-3-ylmethyl)cyclopentane-1-carbonitrile
CID 65377433
[1-[(4-bromothiophen-2-yl)methyl]cyclopropyl]methanamine
CID 66025971
1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65377840
4-[(4-bromothiophen-2-yl)methyl]oxan-4-amine
CID 63220178

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile (CID 65389916) is 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile is N#CC1(Cc2cc(Br)cs2)CCCCCC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is UZHZGLKRDAYFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c14-11-7-12(16-9-11)8-13(10-15)5-3-1-2-4-6-13/h7,9H,1-6,8H2.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile?
1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 298.25 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65389916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).