CID 156623823

C6H4BrN3 — CID 156623823

IUPAC—
SMILES[2H]C([2H])([2H])n1nc([CH])c(Br)c1[N+]#[C-]
InChIInChI=1S/C6H4BrN3/c1-4-5(7)6(8-2)10(3)9-4/h1H,3H3/i3D3
InChIKeyHYKCHILIDXHNIL-HPRDVNIFSA-N
MW201.04 g/mol
LogP1.79
Rot. Bonds1

About CID 156623823

CID 156623823 (PubChem CID 156623823) has the molecular formula C6H4BrN3 and a molecular weight of 201.04 g/mol.

Molecular Properties

Compound NameCID 156623823
PubChem CID156623823
Molecular FormulaC6H4BrN3
Molecular Weight201.04 g/mol
Exact Mass199.98
IUPAC Name—
SMILES[2H]C([2H])([2H])n1nc([CH])c(Br)c1[N+]#[C-]
InChIInChI=1S/C6H4BrN3/c1-4-5(7)6(8-2)10(3)9-4/h1H,3H3/i3D3
InChIKeyHYKCHILIDXHNIL-HPRDVNIFSA-N
XLogP1.79
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.04
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156623823?
The IUPAC name of CID 156623823 (CID 156623823) is not available.
What is the SMILES notation for CID 156623823?
The canonical SMILES for CID 156623823 is [2H]C([2H])([2H])n1nc([CH])c(Br)c1[N+]#[C-].
What is the InChIKey of CID 156623823?
The InChIKey is HYKCHILIDXHNIL-HPRDVNIFSA-N. The full InChI is InChI=1S/C6H4BrN3/c1-4-5(7)6(8-2)10(3)9-4/h1H,3H3/i3D3.
What are the key properties of CID 156623823?
CID 156623823 has a molecular weight of 201.04 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156623823 is sourced from PubChem (CID 156623823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).