2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile

C9H10BrN3 — CID 130741286

IUPAC2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](N)CN)cc1Br
InChIInChI=1S/C9H10BrN3/c10-8-3-6(9(13)5-12)1-2-7(8)4-11/h1-3,9H,5,12-13H2/t9-/m0/s1
InChIKeyXKERODYAPOFRLT-VIFPVBQESA-N
MW240.10 g/mol
LogP1.28
Rot. Bonds2

About 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile

2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile (PubChem CID 130741286) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile
PubChem CID130741286
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile
SMILESN#Cc1ccc([C@@H](N)CN)cc1Br
InChIInChI=1S/C9H10BrN3/c10-8-3-6(9(13)5-12)1-2-7(8)4-11/h1-3,9H,5,12-13H2/t9-/m0/s1
InChIKeyXKERODYAPOFRLT-VIFPVBQESA-N
XLogP1.28
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
CID 66516116
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine
CID 130674111
(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 171203882
(1R)-1-(4-bromo-3-chlorophenyl)ethane-1,2-diamine
CID 130673316
2-[(1S)-1,2-diaminoethyl]-4-fluorobenzonitrile
CID 66516228
5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
CID 130673893
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
CID 107280757
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile?
The IUPAC name of 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile (CID 130741286) is 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile?
The canonical SMILES for 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile is N#Cc1ccc([C@@H](N)CN)cc1Br.
What is the InChIKey of 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile?
The InChIKey is XKERODYAPOFRLT-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10BrN3/c10-8-3-6(9(13)5-12)1-2-7(8)4-11/h1-3,9H,5,12-13H2/t9-/m0/s1.
What are the key properties of 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile?
2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile has a molecular weight of 240.10 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile is sourced from PubChem (CID 130741286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).