2-(aminomethyl)-5-bromo-3-chlorobenzonitrile

C8H6BrClN2 — CID 171013590

IUPAC2-(aminomethyl)-5-bromo-3-chlorobenzonitrile
SMILESN#Cc1cc(Br)cc(Cl)c1CN
InChIInChI=1S/C8H6BrClN2/c9-6-1-5(3-11)7(4-12)8(10)2-6/h1-2H,4,12H2
InChIKeyPGLAYUQDNMGNLH-UHFFFAOYSA-N
MW245.51 g/mol
LogP2.43
Rot. Bonds1

About 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile

2-(aminomethyl)-5-bromo-3-chlorobenzonitrile (PubChem CID 171013590) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-5-bromo-3-chlorobenzonitrile
PubChem CID171013590
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name2-(aminomethyl)-5-bromo-3-chlorobenzonitrile
SMILESN#Cc1cc(Br)cc(Cl)c1CN
InChIInChI=1S/C8H6BrClN2/c9-6-1-5(3-11)7(4-12)8(10)2-6/h1-2H,4,12H2
InChIKeyPGLAYUQDNMGNLH-UHFFFAOYSA-N
XLogP2.43
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
(4-bromo-2-tert-butyl-6-chlorophenyl)methanamine
CID 67276400
2-[4-(aminomethyl)-2-chloro-6-cyanophenyl]acetic acid
CID 134655781
5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012664
5-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171022129
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
5-amino-1-(4-bromo-2,6-dichlorophenyl)pyrazole-4-carbonitrile
CID 70550152
5-bromo-3-chloro-2-propoxybenzonitrile;ethane
CID 166090943
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
5-(aminomethyl)-2,4-dichlorobenzonitrile
CID 171012671
3-amino-5-bromo-2-hydroxybenzonitrile
CID 58597163

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile?
The IUPAC name of 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile (CID 171013590) is 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile.
What is the SMILES notation for 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile?
The canonical SMILES for 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile is N#Cc1cc(Br)cc(Cl)c1CN.
What is the InChIKey of 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile?
The InChIKey is PGLAYUQDNMGNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-6-1-5(3-11)7(4-12)8(10)2-6/h1-2H,4,12H2.
What are the key properties of 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile?
2-(aminomethyl)-5-bromo-3-chlorobenzonitrile has a molecular weight of 245.51 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-bromo-3-chlorobenzonitrile is sourced from PubChem (CID 171013590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).