CID 87698357

C12H9AsN3O5 — CID 87698357

IUPAC—
SMILESCOc1ccc([As]c2ccc([N+](=O)[O-])nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9AsN3O5/c1-21-9-3-4-10(11(6-9)15(17)18)13-8-2-5-12(14-7-8)16(19)20/h2-7H,1H3
InChIKeyWZYKVYZFPJFXOP-UHFFFAOYSA-N
MW350.14 g/mol
LogP0.56
Rot. Bonds5

About CID 87698357

CID 87698357 (PubChem CID 87698357) has the molecular formula C12H9AsN3O5 and a molecular weight of 350.14 g/mol.

Molecular Properties

Compound NameCID 87698357
PubChem CID87698357
Molecular FormulaC12H9AsN3O5
Molecular Weight350.14 g/mol
Exact Mass349.98
IUPAC Name—
SMILESCOc1ccc([As]c2ccc([N+](=O)[O-])nc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9AsN3O5/c1-21-9-3-4-10(11(6-9)15(17)18)13-8-2-5-12(14-7-8)16(19)20/h2-7H,1H3
InChIKeyWZYKVYZFPJFXOP-UHFFFAOYSA-N
XLogP0.56
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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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2-(difluoromethyl)-5-methoxy-3-nitropyridine
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5-[4-(4-methylphenyl)phenoxy]-2-nitropyridine
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N-[2-[(6-nitro-3-pyridinyl)oxy]ethyl]propan-2-amine
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CID 104809840
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
1-isocyano-4-methoxy-2-nitrobenzene
CID 11788603
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of CID 87698357?
The IUPAC name of CID 87698357 (CID 87698357) is not available.
What is the SMILES notation for CID 87698357?
The canonical SMILES for CID 87698357 is COc1ccc([As]c2ccc([N+](=O)[O-])nc2)c([N+](=O)[O-])c1.
What is the InChIKey of CID 87698357?
The InChIKey is WZYKVYZFPJFXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9AsN3O5/c1-21-9-3-4-10(11(6-9)15(17)18)13-8-2-5-12(14-7-8)16(19)20/h2-7H,1H3.
What are the key properties of CID 87698357?
CID 87698357 has a molecular weight of 350.14 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87698357 is sourced from PubChem (CID 87698357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).