2-[(3-bromophenyl)methyl]-3-chloropropanenitrile

C10H9BrClN — CID 63215614

IUPAC2-[(3-bromophenyl)methyl]-3-chloropropanenitrile
SMILESN#CC(CCl)Cc1cccc(Br)c1
InChIInChI=1S/C10H9BrClN/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9H,4,6H2
InChIKeyRIHLDGZKFHIOBP-UHFFFAOYSA-N
MW258.55 g/mol
LogP3.37
Rot. Bonds3

About 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile

2-[(3-bromophenyl)methyl]-3-chloropropanenitrile (PubChem CID 63215614) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-chloropropanenitrile
PubChem CID63215614
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name2-[(3-bromophenyl)methyl]-3-chloropropanenitrile
SMILESN#CC(CCl)Cc1cccc(Br)c1
InChIInChI=1S/C10H9BrClN/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9H,4,6H2
InChIKeyRIHLDGZKFHIOBP-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile
CID 63215237
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515
1-(3-bromophenyl)but-3-yn-2-ol
CID 115811161
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
1-bromo-3-(3-bromo-2-fluoropropyl)benzene
CID 122239684
1-bromo-3-(2,2-dimethoxyethyl)benzene;ethane
CID 143308934
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene
CID 66047927
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
1-bromo-3-(2-chloro-4-phenylbutyl)benzene
CID 55222563

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile (CID 63215614) is 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile is N#CC(CCl)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile?
The InChIKey is RIHLDGZKFHIOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-3,5,9H,4,6H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile?
2-[(3-bromophenyl)methyl]-3-chloropropanenitrile has a molecular weight of 258.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-chloropropanenitrile is sourced from PubChem (CID 63215614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).