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

C8H6BrN3O2 — CID 171014583

IUPAC3-(aminomethyl)-4-bromo-2-nitrobenzonitrile
SMILESN#Cc1ccc(Br)c(CN)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrN3O2/c9-7-2-1-5(3-10)8(12(13)14)6(7)4-11/h1-2H,4,11H2
InChIKeyUKYKRICLJBTVAS-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.69
Rot. Bonds2

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

3-(aminomethyl)-4-bromo-2-nitrobenzonitrile (PubChem CID 171014583) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(aminomethyl)-4-bromo-2-nitrobenzonitrile
PubChem CID171014583
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name3-(aminomethyl)-4-bromo-2-nitrobenzonitrile
SMILESN#Cc1ccc(Br)c(CN)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrN3O2/c9-7-2-1-5(3-10)8(12(13)14)6(7)4-11/h1-2H,4,11H2
InChIKeyUKYKRICLJBTVAS-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

4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
CID 131191145
2-(aminomethyl)-5-bromo-4-nitrobenzonitrile
CID 171014839
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
CID 118823200
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
(2,4-dibromo-3-nitrophenyl)methanamine
CID 171015045
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile?
The IUPAC name of 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile (CID 171014583) is 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile.
What is the SMILES notation for 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile?
The canonical SMILES for 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile is N#Cc1ccc(Br)c(CN)c1[N+](=O)[O-].
What is the InChIKey of 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile?
The InChIKey is UKYKRICLJBTVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c9-7-2-1-5(3-10)8(12(13)14)6(7)4-11/h1-2H,4,11H2.
What are the key properties of 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile?
3-(aminomethyl)-4-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 3-(aminomethyl)-4-bromo-2-nitrobenzonitrile is sourced from PubChem (CID 171014583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).