4-bromo-7-hydroxyheptanenitrile

C7H12BrNO — CID 138980150

IUPAC4-bromo-7-hydroxyheptanenitrile
SMILESN#CCCC(Br)CCCO
InChIInChI=1S/C7H12BrNO/c8-7(3-1-5-9)4-2-6-10/h7,10H,1-4,6H2
InChIKeySKVKYIVZOOCMQK-UHFFFAOYSA-N
MW206.08 g/mol
LogP1.83
Rot. Bonds5

About 4-bromo-7-hydroxyheptanenitrile

4-bromo-7-hydroxyheptanenitrile (PubChem CID 138980150) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is 4-bromo-7-hydroxyheptanenitrile.

Molecular Properties

Compound Name4-bromo-7-hydroxyheptanenitrile
PubChem CID138980150
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name4-bromo-7-hydroxyheptanenitrile
SMILESN#CCCC(Br)CCCO
InChIInChI=1S/C7H12BrNO/c8-7(3-1-5-9)4-2-6-10/h7,10H,1-4,6H2
InChIKeySKVKYIVZOOCMQK-UHFFFAOYSA-N
XLogP1.83
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-hydroxypentanenitrile
CID 144859936
6-[2-(dimethylamino)ethyl]-11-hydroxy-8-(3-hydroxypropyl)undecanenitrile
CID 173201609
henicosanedinitrile
CID 87345062
4-bromo-4-cyclopropylbutanenitrile
CID 65238231
(2S)-2-hydroxypentanedinitrile
CID 98062050
4-amino-4-hydroxybutanenitrile
CID 88688773
3-bromoundecan-1-ol
CID 162349376
10,11-dihydroxyundecanenitrile
CID 121216355
5-[ethyl(3-hydroxypropyl)amino]pentanenitrile
CID 115666448
dodecane-1,3,6,9,12-pentacarbonitrile
CID 170446647
7-(2-cyanoethyl)tridecanedinitrile
CID 122418945
(3S)-heptane-1,3,7-tricarbonitrile
CID 167132993

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-hydroxyheptanenitrile?
The IUPAC name of 4-bromo-7-hydroxyheptanenitrile (CID 138980150) is 4-bromo-7-hydroxyheptanenitrile.
What is the SMILES notation for 4-bromo-7-hydroxyheptanenitrile?
The canonical SMILES for 4-bromo-7-hydroxyheptanenitrile is N#CCCC(Br)CCCO.
What is the InChIKey of 4-bromo-7-hydroxyheptanenitrile?
The InChIKey is SKVKYIVZOOCMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO/c8-7(3-1-5-9)4-2-6-10/h7,10H,1-4,6H2.
What are the key properties of 4-bromo-7-hydroxyheptanenitrile?
4-bromo-7-hydroxyheptanenitrile has a molecular weight of 206.08 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-hydroxyheptanenitrile is sourced from PubChem (CID 138980150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).