1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile

C15H18IN — CID 65491776

IUPAC1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2ccc(I)cc2)CCCCCC1
InChIInChI=1S/C15H18IN/c16-14-7-5-13(6-8-14)11-15(12-17)9-3-1-2-4-10-15/h5-8H,1-4,9-11H2
InChIKeyXBNIEXGTFAEDFS-UHFFFAOYSA-N
MW339.22 g/mol
LogP4.70
Rot. Bonds2

About 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile

1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 65491776) has the molecular formula C15H18IN and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile
PubChem CID65491776
Molecular FormulaC15H18IN
Molecular Weight339.22 g/mol
Exact Mass339.05
IUPAC Name1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2ccc(I)cc2)CCCCCC1
InChIInChI=1S/C15H18IN/c16-14-7-5-13(6-8-14)11-15(12-17)9-3-1-2-4-10-15/h5-8H,1-4,9-11H2
InChIKeyXBNIEXGTFAEDFS-UHFFFAOYSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-iodophenyl)methyl]cyclopentane-1-carbonitrile
CID 65490985
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-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
CID 65491972
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
1-(2,3-dihydro-1H-inden-5-ylmethyl)cyclooctane-1-carbonitrile
CID 80601961
1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65377840
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 107898503
1-(thiophen-3-ylmethyl)cyclopentane-1-carbonitrile
CID 65377433
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390903

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile (CID 65491776) is 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile is N#CC1(Cc2ccc(I)cc2)CCCCCC1.
What is the InChIKey of 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is XBNIEXGTFAEDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN/c16-14-7-5-13(6-8-14)11-15(12-17)9-3-1-2-4-10-15/h5-8H,1-4,9-11H2.
What are the key properties of 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile?
1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 339.22 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65491776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).