4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile

C10H9Br2NO — CID 101236148

IUPAC4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile
SMILESC[C@@H](Br)[C@H](Br)Oc1ccc(C#N)cc1
InChIInChI=1S/C10H9Br2NO/c1-7(11)10(12)14-9-4-2-8(6-13)3-5-9/h2-5,7,10H,1H3/t7-,10-/m1/s1
InChIKeyBHVRNFLXMMWELJ-GMSGAONNSA-N
MW319.00 g/mol
LogP3.44
Rot. Bonds3

About 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile

4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile (PubChem CID 101236148) has the molecular formula C10H9Br2NO and a molecular weight of 319.00 g/mol. Its IUPAC name is 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile
PubChem CID101236148
Molecular FormulaC10H9Br2NO
Molecular Weight319.00 g/mol
Exact Mass316.91
IUPAC Name4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile
SMILESC[C@@H](Br)[C@H](Br)Oc1ccc(C#N)cc1
InChIInChI=1S/C10H9Br2NO/c1-7(11)10(12)14-9-4-2-8(6-13)3-5-9/h2-5,7,10H,1H3/t7-,10-/m1/s1
InChIKeyBHVRNFLXMMWELJ-GMSGAONNSA-N
XLogP3.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.00
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 6933766
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4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132
4-methoxy(13C)benzonitrile
CID 175991125
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
2-(4-cyanophenoxy)-N,N-dimethylpropanamide
CID 17400502
tris(4-cyanophenyl) phosphate
CID 23192181
4-[4-(1-bromohexoxy)phenyl]benzonitrile
CID 163213630
4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile
CID 162536204
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile?
The IUPAC name of 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile (CID 101236148) is 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile is C[C@@H](Br)[C@H](Br)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile?
The InChIKey is BHVRNFLXMMWELJ-GMSGAONNSA-N. The full InChI is InChI=1S/C10H9Br2NO/c1-7(11)10(12)14-9-4-2-8(6-13)3-5-9/h2-5,7,10H,1H3/t7-,10-/m1/s1.
What are the key properties of 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile?
4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile has a molecular weight of 319.00 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1,2-dibromopropoxy]benzonitrile is sourced from PubChem (CID 101236148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).