7-cyano-2-(3-iodophenyl)heptanoic acid

C14H16INO2 — CID 174251280

IUPAC7-cyano-2-(3-iodophenyl)heptanoic acid
SMILESN#CCCCCCC(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C14H16INO2/c15-12-7-5-6-11(10-12)13(14(17)18)8-3-1-2-4-9-16/h5-7,10,13H,1-4,8H2,(H,17,18)
InChIKeyXVRNLAZGZAXKDS-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.93
Rot. Bonds7

About 7-cyano-2-(3-iodophenyl)heptanoic acid

7-cyano-2-(3-iodophenyl)heptanoic acid (PubChem CID 174251280) has the molecular formula C14H16INO2 and a molecular weight of 357.19 g/mol. Its IUPAC name is 7-cyano-2-(3-iodophenyl)heptanoic acid.

Molecular Properties

Compound Name7-cyano-2-(3-iodophenyl)heptanoic acid
PubChem CID174251280
Molecular FormulaC14H16INO2
Molecular Weight357.19 g/mol
Exact Mass357.02
IUPAC Name7-cyano-2-(3-iodophenyl)heptanoic acid
SMILESN#CCCCCCC(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C14H16INO2/c15-12-7-5-6-11(10-12)13(14(17)18)8-3-1-2-4-9-16/h5-7,10,13H,1-4,8H2,(H,17,18)
InChIKeyXVRNLAZGZAXKDS-UHFFFAOYSA-N
XLogP3.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile
CID 171078135
2-(3-sulfanylphenyl)decanoic acid
CID 150411220
6-iodo-2-phenylhexanoic acid
CID 134916404
2-phenyloctadecanedioic acid
CID 23016344
6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid
CID 174252170
2-(3-cyanophenyl)pentanoic acid
CID 83042428
2-phenylhept-6-ynoic acid
CID 81008410
7-methyl-2-phenyloctanoic acid
CID 83162771
5-hydroxy-2-phenylpentanoic acid
CID 79006638
7-hydroxy-7-(3-nitrophenyl)heptanenitrile
CID 134903273
3-(3-iodoanilino)-2-phenylpropanoic acid
CID 64565441
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941

Frequently Asked Questions

What is the IUPAC name of 7-cyano-2-(3-iodophenyl)heptanoic acid?
The IUPAC name of 7-cyano-2-(3-iodophenyl)heptanoic acid (CID 174251280) is 7-cyano-2-(3-iodophenyl)heptanoic acid.
What is the SMILES notation for 7-cyano-2-(3-iodophenyl)heptanoic acid?
The canonical SMILES for 7-cyano-2-(3-iodophenyl)heptanoic acid is N#CCCCCCC(C(=O)O)c1cccc(I)c1.
What is the InChIKey of 7-cyano-2-(3-iodophenyl)heptanoic acid?
The InChIKey is XVRNLAZGZAXKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO2/c15-12-7-5-6-11(10-12)13(14(17)18)8-3-1-2-4-9-16/h5-7,10,13H,1-4,8H2,(H,17,18).
What are the key properties of 7-cyano-2-(3-iodophenyl)heptanoic acid?
7-cyano-2-(3-iodophenyl)heptanoic acid has a molecular weight of 357.19 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-2-(3-iodophenyl)heptanoic acid is sourced from PubChem (CID 174251280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).