4-(aminomethyl)-5-bromo-2-nitrobenzonitrile

C8H6BrN3O2 — CID 171014883

IUPAC4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
SMILESN#Cc1cc(Br)c(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrN3O2/c9-7-1-6(4-11)8(12(13)14)2-5(7)3-10/h1-2H,3,10H2
InChIKeyDCXWTZMEQCPHBV-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.69
Rot. Bonds2

About 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile

4-(aminomethyl)-5-bromo-2-nitrobenzonitrile (PubChem CID 171014883) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
PubChem CID171014883
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
SMILESN#Cc1cc(Br)c(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrN3O2/c9-7-1-6(4-11)8(12(13)14)2-5(7)3-10/h1-2H,3,10H2
InChIKeyDCXWTZMEQCPHBV-UHFFFAOYSA-N
XLogP1.69
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-5-bromo-4-nitrobenzonitrile
CID 171014839
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124
4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
CID 171014396
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile?
The IUPAC name of 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile (CID 171014883) is 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile.
What is the SMILES notation for 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile?
The canonical SMILES for 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile is N#Cc1cc(Br)c(CN)cc1[N+](=O)[O-].
What is the InChIKey of 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile?
The InChIKey is DCXWTZMEQCPHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c9-7-1-6(4-11)8(12(13)14)2-5(7)3-10/h1-2H,3,10H2.
What are the key properties of 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile?
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile has a molecular weight of 256.06 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-bromo-2-nitrobenzonitrile is sourced from PubChem (CID 171014883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).