CID 86219799

C8H7N2O2Se — CID 86219799

IUPAC—
SMILES[H]/N=C(\[Se])Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7N2O2Se/c9-8(13)5-6-1-3-7(4-2-6)10(11)12/h1-4,9H,5H2/b9-8-
InChIKeyVRISMZPZNZPWIT-HJWRWDBZSA-N
MW242.12 g/mol
LogP1.28
Rot. Bonds3

About CID 86219799

CID 86219799 (PubChem CID 86219799) has the molecular formula C8H7N2O2Se and a molecular weight of 242.12 g/mol.

Molecular Properties

Compound NameCID 86219799
PubChem CID86219799
Molecular FormulaC8H7N2O2Se
Molecular Weight242.12 g/mol
Exact Mass242.97
IUPAC Name—
SMILES[H]/N=C(\[Se])Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7N2O2Se/c9-8(13)5-6-1-3-7(4-2-6)10(11)12/h1-4,9H,5H2/b9-8-
InChIKeyVRISMZPZNZPWIT-HJWRWDBZSA-N
XLogP1.28
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

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(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 86219799?
The IUPAC name of CID 86219799 (CID 86219799) is not available.
What is the SMILES notation for CID 86219799?
The canonical SMILES for CID 86219799 is [H]/N=C(\[Se])Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 86219799?
The InChIKey is VRISMZPZNZPWIT-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H7N2O2Se/c9-8(13)5-6-1-3-7(4-2-6)10(11)12/h1-4,9H,5H2/b9-8-.
What are the key properties of CID 86219799?
CID 86219799 has a molecular weight of 242.12 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86219799 is sourced from PubChem (CID 86219799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).