(4-methoxyphenyl)-oxo-phenylazanium perchlorate

C13H12ClNO6 — CID 71383063

IUPAC(4-methoxyphenyl)-oxo-phenylazanium perchlorate
SMILESCOc1ccc([N+](=O)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H12NO2.ClHO4/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;2-1(3,4)5/h2-10H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPYYYUQIITCJCQG-UHFFFAOYSA-M
MW313.69 g/mol
LogP-1.46
Rot. Bonds3

About (4-methoxyphenyl)-oxo-phenylazanium perchlorate

(4-methoxyphenyl)-oxo-phenylazanium perchlorate (PubChem CID 71383063) has the molecular formula C13H12ClNO6 and a molecular weight of 313.69 g/mol. Its IUPAC name is (4-methoxyphenyl)-oxo-phenylazanium perchlorate.

Molecular Properties

Compound Name(4-methoxyphenyl)-oxo-phenylazanium perchlorate
PubChem CID71383063
Molecular FormulaC13H12ClNO6
Molecular Weight313.69 g/mol
Exact Mass313.04
IUPAC Name(4-methoxyphenyl)-oxo-phenylazanium perchlorate
SMILESCOc1ccc([N+](=O)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H12NO2.ClHO4/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;2-1(3,4)5/h2-10H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPYYYUQIITCJCQG-UHFFFAOYSA-M
XLogP-1.46
TPSA121.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-oxo-phenylazanium perchlorate?
The IUPAC name of (4-methoxyphenyl)-oxo-phenylazanium perchlorate (CID 71383063) is (4-methoxyphenyl)-oxo-phenylazanium perchlorate.
What is the SMILES notation for (4-methoxyphenyl)-oxo-phenylazanium perchlorate?
The canonical SMILES for (4-methoxyphenyl)-oxo-phenylazanium perchlorate is COc1ccc([N+](=O)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (4-methoxyphenyl)-oxo-phenylazanium perchlorate?
The InChIKey is PYYYUQIITCJCQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12NO2.ClHO4/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;2-1(3,4)5/h2-10H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (4-methoxyphenyl)-oxo-phenylazanium perchlorate?
(4-methoxyphenyl)-oxo-phenylazanium perchlorate has a molecular weight of 313.69 g/mol, XLogP of -1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-oxo-phenylazanium perchlorate is sourced from PubChem (CID 71383063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).