5-bromo-2-nitroaniline;methane

C7H9BrN2O2 — CID 139511978

IUPAC5-bromo-2-nitroaniline;methane
SMILESC.Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C6H5BrN2O2.CH4/c7-4-1-2-6(9(10)11)5(8)3-4;/h1-3H,8H2;1H4
InChIKeyYTPUFYSOARQNJC-UHFFFAOYSA-N
MW233.06 g/mol
LogP2.58
Rot. Bonds1

About 5-bromo-2-nitroaniline;methane

5-bromo-2-nitroaniline;methane (PubChem CID 139511978) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-bromo-2-nitroaniline;methane.

Molecular Properties

Compound Name5-bromo-2-nitroaniline;methane
PubChem CID139511978
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name5-bromo-2-nitroaniline;methane
SMILESC.Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C6H5BrN2O2.CH4/c7-4-1-2-6(9(10)11)5(8)3-4;/h1-3H,8H2;1H4
InChIKeyYTPUFYSOARQNJC-UHFFFAOYSA-N
XLogP2.58
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
5-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991
5-(bromomethyl)-2-nitroaniline
CID 91281437
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
3-amino-4-nitrophenol;ethane
CID 142035460
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
3-amino-4-nitrobenzonitrile
CID 11491982
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
5-(3-bromo-5-fluorophenoxy)-2-nitroaniline
CID 106752087
5-bromo-2-[(4-bromo-2-nitrophenyl)methylsulfinyl]aniline
CID 114382834
5-amino-2,4-dinitrobenzenethiol
CID 88541379
5-(2-bromo-4-methylphenoxy)-2-nitroaniline
CID 106751987

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitroaniline;methane?
The IUPAC name of 5-bromo-2-nitroaniline;methane (CID 139511978) is 5-bromo-2-nitroaniline;methane.
What is the SMILES notation for 5-bromo-2-nitroaniline;methane?
The canonical SMILES for 5-bromo-2-nitroaniline;methane is C.Nc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-nitroaniline;methane?
The InChIKey is YTPUFYSOARQNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2.CH4/c7-4-1-2-6(9(10)11)5(8)3-4;/h1-3H,8H2;1H4.
What are the key properties of 5-bromo-2-nitroaniline;methane?
5-bromo-2-nitroaniline;methane has a molecular weight of 233.06 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitroaniline;methane is sourced from PubChem (CID 139511978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).