2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile

C8H6BrN3O2 — CID 130060051

IUPAC2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
SMILESN#CC(N)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6BrN3O2/c9-6-2-1-5(7(11)4-10)3-8(6)12(13)14/h1-3,7H,11H2
InChIKeySUJXHXKUTJSPDG-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.88
Rot. Bonds2

About 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile

2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile (PubChem CID 130060051) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
PubChem CID130060051
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
SMILESN#CC(N)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6BrN3O2/c9-6-2-1-5(7(11)4-10)3-8(6)12(13)14/h1-3,7H,11H2
InChIKeySUJXHXKUTJSPDG-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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'}

Analyze 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
(1R)-1-(4-bromo-3-nitrophenyl)pentan-1-amine;hydrochloride
CID 171206231
(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol
CID 171225842
(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
CID 171225820
(2S)-2-amino-2-(4-bromo-3-chlorophenyl)acetonitrile
CID 131057211
(2R)-2-amino-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 130055048
(1R)-1-(4-bromo-3-nitrophenyl)-2-iodoethanol
CID 139986191
2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
CID 16787208
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile?
The IUPAC name of 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile (CID 130060051) is 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile?
The canonical SMILES for 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile is N#CC(N)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile?
The InChIKey is SUJXHXKUTJSPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c9-6-2-1-5(7(11)4-10)3-8(6)12(13)14/h1-3,7H,11H2.
What are the key properties of 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile?
2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile has a molecular weight of 256.06 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile is sourced from PubChem (CID 130060051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).