4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile

C10H7BrClNO — CID 60561510

IUPAC4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile
SMILESC=C(Br)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C10H7BrClNO/c1-7(11)6-14-10-3-2-8(5-13)4-9(10)12/h2-4H,1,6H2
InChIKeyTYSBUHROLYCKKP-UHFFFAOYSA-N
MW272.53 g/mol
LogP3.50
Rot. Bonds3

About 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile

4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile (PubChem CID 60561510) has the molecular formula C10H7BrClNO and a molecular weight of 272.53 g/mol. Its IUPAC name is 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile
PubChem CID60561510
Molecular FormulaC10H7BrClNO
Molecular Weight272.53 g/mol
Exact Mass270.94
IUPAC Name4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile
SMILESC=C(Br)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C10H7BrClNO/c1-7(11)6-14-10-3-2-8(5-13)4-9(10)12/h2-4H,1,6H2
InChIKeyTYSBUHROLYCKKP-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
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2-(2-chloro-4-cyanophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8976737
2-(2-chloro-4-cyanophenoxy)-N-(2-methylpropyl)acetamide
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3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
2-(2-chloro-4-cyanophenoxy)-N-[(4-chlorophenyl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile (CID 60561510) is 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile is C=C(Br)COc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile?
The InChIKey is TYSBUHROLYCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO/c1-7(11)6-14-10-3-2-8(5-13)4-9(10)12/h2-4H,1,6H2.
What are the key properties of 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile?
4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile has a molecular weight of 272.53 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile is sourced from PubChem (CID 60561510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).