1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile

C13H16BrNOS — CID 113298341

IUPAC1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
SMILESN#CC1(C(O)c2sccc2Br)CCCCCC1
InChIInChI=1S/C13H16BrNOS/c14-10-5-8-17-11(10)12(16)13(9-15)6-3-1-2-4-7-13/h5,8,12,16H,1-4,6-7H2
InChIKeyVRVXBYJDGQXBRK-UHFFFAOYSA-N
MW314.25 g/mol
LogP4.41
Rot. Bonds2

About 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile

1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile (PubChem CID 113298341) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
PubChem CID113298341
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile
SMILESN#CC1(C(O)c2sccc2Br)CCCCCC1
InChIInChI=1S/C13H16BrNOS/c14-10-5-8-17-11(10)12(16)13(9-15)6-3-1-2-4-7-13/h5,8,12,16H,1-4,6-7H2
InChIKeyVRVXBYJDGQXBRK-UHFFFAOYSA-N
XLogP4.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptan-1-ol
CID 103451994
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 115381477
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 115381485
1-[(2-chlorothiophen-3-yl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 130631207
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 105403965
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile (CID 113298341) is 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile is N#CC1(C(O)c2sccc2Br)CCCCCC1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The InChIKey is VRVXBYJDGQXBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-10-5-8-17-11(10)12(16)13(9-15)6-3-1-2-4-7-13/h5,8,12,16H,1-4,6-7H2.
What are the key properties of 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile?
1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile has a molecular weight of 314.25 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)-hydroxymethyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 113298341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).