4-(aminomethyl)-2-bromo-6-chlorobenzonitrile

C8H6BrClN2 — CID 171013325

IUPAC4-(aminomethyl)-2-bromo-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cc(CN)cc1Br
InChIInChI=1S/C8H6BrClN2/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2H,3,11H2
InChIKeyCQFRIPGBUFYDIM-UHFFFAOYSA-N
MW245.51 g/mol
LogP2.43
Rot. Bonds1

About 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile

4-(aminomethyl)-2-bromo-6-chlorobenzonitrile (PubChem CID 171013325) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-6-chlorobenzonitrile
PubChem CID171013325
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name4-(aminomethyl)-2-bromo-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cc(CN)cc1Br
InChIInChI=1S/C8H6BrClN2/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2H,3,11H2
InChIKeyCQFRIPGBUFYDIM-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

5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride
CID 131416768
5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012664
(4-bromo-3-chloro-5-methylphenyl)methanamine
CID 171014391
2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
CID 131367574
2-(aminomethyl)-6-chloro-4-methylbenzonitrile
CID 171015696
4-(aminomethyl)-2,6-bis(trifluoromethyl)benzonitrile
CID 134623563
4-(aminomethyl)-2,6-dipropylbenzonitrile
CID 177223056
2-[4-(aminomethyl)-2-chloro-6-cyanophenyl]acetic acid
CID 134655781
4-[[4-(aminomethyl)-2,6-dibromophenoxy]methyl]pyridine-2-carbonitrile
CID 107741577
6-(aminomethyl)-4-bromo-2-(difluoromethyl)pyridine-3-carbonitrile
CID 130108753
2-(bromomethyl)-6-chloro-4-fluorobenzonitrile
CID 147490286
(3-bromo-4-chloro-5-methoxyphenyl)methanamine
CID 122129661

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile?
The IUPAC name of 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile (CID 171013325) is 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile?
The canonical SMILES for 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile is N#Cc1c(Cl)cc(CN)cc1Br.
What is the InChIKey of 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile?
The InChIKey is CQFRIPGBUFYDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2H,3,11H2.
What are the key properties of 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile?
4-(aminomethyl)-2-bromo-6-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 4-(aminomethyl)-2-bromo-6-chlorobenzonitrile is sourced from PubChem (CID 171013325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).