7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile

C13H13BrINO — CID 171078135

IUPAC7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile
SMILESN#CCCCC(C(=O)CBr)c1cccc(I)c1
InChIInChI=1S/C13H13BrINO/c14-9-13(17)12(6-1-2-7-16)10-4-3-5-11(15)8-10/h3-5,8,12H,1-2,6,9H2
InChIKeyMVVSTCDDKZAHPS-UHFFFAOYSA-N
MW406.06 g/mol
LogP4.03
Rot. Bonds6

About 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile

7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile (PubChem CID 171078135) has the molecular formula C13H13BrINO and a molecular weight of 406.06 g/mol. Its IUPAC name is 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile.

Molecular Properties

Compound Name7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile
PubChem CID171078135
Molecular FormulaC13H13BrINO
Molecular Weight406.06 g/mol
Exact Mass404.92
IUPAC Name7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile
SMILESN#CCCCC(C(=O)CBr)c1cccc(I)c1
InChIInChI=1S/C13H13BrINO/c14-9-13(17)12(6-1-2-7-16)10-4-3-5-11(15)8-10/h3-5,8,12H,1-2,6,9H2
InChIKeyMVVSTCDDKZAHPS-UHFFFAOYSA-N
XLogP4.03
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.06
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-cyano-2-(3-iodophenyl)heptanoic acid
CID 174251280
7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one
CID 174250860
3-bromo-3-(3-iodophenyl)propanoic acid
CID 57067550
7-aminosulfanyl-1-bromo-3-phenylheptan-2-one
CID 174252665
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690
methyl 2-(3-iodophenyl)hex-5-enoate
CID 171078337
1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
CID 105034072
3-(3-iodophenyl)butan-2-one
CID 72942997
2-amino-2-phenylacetamide;pentanenitrile
CID 174503013
N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide
CID 60654556
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
3-(3-iodophenoxy)propanenitrile
CID 43087164

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile?
The IUPAC name of 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile (CID 171078135) is 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile.
What is the SMILES notation for 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile?
The canonical SMILES for 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile is N#CCCCC(C(=O)CBr)c1cccc(I)c1.
What is the InChIKey of 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile?
The InChIKey is MVVSTCDDKZAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINO/c14-9-13(17)12(6-1-2-7-16)10-4-3-5-11(15)8-10/h3-5,8,12H,1-2,6,9H2.
What are the key properties of 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile?
7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile has a molecular weight of 406.06 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile is sourced from PubChem (CID 171078135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).