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

C8H6BrClN2 — CID 171012664

IUPAC5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
SMILESN#Cc1cc(CN)cc(Cl)c1Br
InChIInChI=1S/C8H6BrClN2/c9-8-6(4-12)1-5(3-11)2-7(8)10/h1-2H,3,11H2
InChIKeyKCGFKNOSQTWFFZ-UHFFFAOYSA-N
MW245.51 g/mol
LogP2.43
Rot. Bonds1

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

5-(aminomethyl)-2-bromo-3-chlorobenzonitrile (PubChem CID 171012664) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
PubChem CID171012664
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
SMILESN#Cc1cc(CN)cc(Cl)c1Br
InChIInChI=1S/C8H6BrClN2/c9-8-6(4-12)1-5(3-11)2-7(8)10/h1-2H,3,11H2
InChIKeyKCGFKNOSQTWFFZ-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

(4-bromo-3-chloro-5-methylphenyl)methanamine
CID 171014391
4-(aminomethyl)-2-bromo-6-chlorobenzonitrile
CID 171013325
2-[4-(aminomethyl)-2-chloro-6-cyanophenyl]acetic acid
CID 134655781
methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate
CID 131301308
2-(aminomethyl)-5-bromo-3-chlorobenzonitrile
CID 171013590
5-(aminomethyl)-3-iodo-2-methylbenzonitrile
CID 171018497
4-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012928
5-(aminomethyl)-2,4-dichlorobenzonitrile
CID 171012671
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380
2,3-dibromo-5-(cyanomethyl)benzonitrile
CID 171007952
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile?
The IUPAC name of 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile (CID 171012664) is 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile?
The canonical SMILES for 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile is N#Cc1cc(CN)cc(Cl)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile?
The InChIKey is KCGFKNOSQTWFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-8-6(4-12)1-5(3-11)2-7(8)10/h1-2H,3,11H2.
What are the key properties of 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile?
5-(aminomethyl)-2-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 5-(aminomethyl)-2-bromo-3-chlorobenzonitrile is sourced from PubChem (CID 171012664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).