2-bromo-5-isocyanoaniline

C7H5BrN2 — CID 58757442

IUPAC2-bromo-5-isocyanoaniline
SMILES[C-]#[N+]c1ccc(Br)c(N)c1
InChIInChI=1S/C7H5BrN2/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2
InChIKeyLZIDRSLDGYOBJI-UHFFFAOYSA-N
MW197.04 g/mol
LogP2.58
Rot. Bonds

About 2-bromo-5-isocyanoaniline

2-bromo-5-isocyanoaniline (PubChem CID 58757442) has the molecular formula C7H5BrN2 and a molecular weight of 197.04 g/mol. Its IUPAC name is 2-bromo-5-isocyanoaniline.

Molecular Properties

Compound Name2-bromo-5-isocyanoaniline
PubChem CID58757442
Molecular FormulaC7H5BrN2
Molecular Weight197.04 g/mol
Exact Mass195.96
IUPAC Name2-bromo-5-isocyanoaniline
SMILES[C-]#[N+]c1ccc(Br)c(N)c1
InChIInChI=1S/C7H5BrN2/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2
InChIKeyLZIDRSLDGYOBJI-UHFFFAOYSA-N
XLogP2.58
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.04
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-isocyanoaniline?
The IUPAC name of 2-bromo-5-isocyanoaniline (CID 58757442) is 2-bromo-5-isocyanoaniline.
What is the SMILES notation for 2-bromo-5-isocyanoaniline?
The canonical SMILES for 2-bromo-5-isocyanoaniline is [C-]#[N+]c1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-isocyanoaniline?
The InChIKey is LZIDRSLDGYOBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2.
What are the key properties of 2-bromo-5-isocyanoaniline?
2-bromo-5-isocyanoaniline has a molecular weight of 197.04 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-isocyanoaniline is sourced from PubChem (CID 58757442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).