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

C8H6BrClN2 — CID 171012928

IUPAC4-(aminomethyl)-2-bromo-3-chlorobenzonitrile
SMILESN#Cc1ccc(CN)c(Cl)c1Br
InChIInChI=1S/C8H6BrClN2/c9-7-5(3-11)1-2-6(4-12)8(7)10/h1-2H,4,12H2
InChIKeyJHGXVOVQJKUDED-UHFFFAOYSA-N
MW245.51 g/mol
LogP2.43
Rot. Bonds1

About 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile

4-(aminomethyl)-2-bromo-3-chlorobenzonitrile (PubChem CID 171012928) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-3-chlorobenzonitrile
PubChem CID171012928
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name4-(aminomethyl)-2-bromo-3-chlorobenzonitrile
SMILESN#Cc1ccc(CN)c(Cl)c1Br
InChIInChI=1S/C8H6BrClN2/c9-7-5(3-11)1-2-6(4-12)8(7)10/h1-2H,4,12H2
InChIKeyJHGXVOVQJKUDED-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-(aminomethyl)naphthalene-1-carbonitrile;hydrochloride
CID 22476058
3,6-bis(aminomethyl)benzene-1,2-dicarbonitrile
CID 70206262
5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012664
2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906
5-(aminomethyl)-2,4-dichlorobenzonitrile
CID 171012671
2-(2-bromo-6-chloro-3-cyanophenyl)acetic acid
CID 119021333
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
3-(aminomethyl)-2-methylbenzonitrile
CID 67666670
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile?
The IUPAC name of 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile (CID 171012928) is 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile?
The canonical SMILES for 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile is N#Cc1ccc(CN)c(Cl)c1Br.
What is the InChIKey of 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile?
The InChIKey is JHGXVOVQJKUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c9-7-5(3-11)1-2-6(4-12)8(7)10/h1-2H,4,12H2.
What are the key properties of 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile?
4-(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 4-(aminomethyl)-2-bromo-3-chlorobenzonitrile is sourced from PubChem (CID 171012928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).