2H-chromen-1-ium-8-one perchlorate

C9H7ClO6 — CID 87131422

IUPAC2H-chromen-1-ium-8-one perchlorate
SMILESO=C1C=CC=C2C=CC[O+]=C12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H7O2.ClHO4/c10-8-5-1-3-7-4-2-6-11-9(7)8;2-1(3,4)5/h1-5H,6H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyYNUZHGKJYMJRLI-UHFFFAOYSA-M
MW246.60 g/mol
LogP-4.03
Rot. Bonds

About 2H-chromen-1-ium-8-one perchlorate

2H-chromen-1-ium-8-one perchlorate (PubChem CID 87131422) has the molecular formula C9H7ClO6 and a molecular weight of 246.60 g/mol. Its IUPAC name is 2H-chromen-1-ium-8-one perchlorate.

Molecular Properties

Compound Name2H-chromen-1-ium-8-one perchlorate
PubChem CID87131422
Molecular FormulaC9H7ClO6
Molecular Weight246.60 g/mol
Exact Mass245.99
IUPAC Name2H-chromen-1-ium-8-one perchlorate
SMILESO=C1C=CC=C2C=CC[O+]=C12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H7O2.ClHO4/c10-8-5-1-3-7-4-2-6-11-9(7)8;2-1(3,4)5/h1-5H,6H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyYNUZHGKJYMJRLI-UHFFFAOYSA-M
XLogP-4.03
TPSA120.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.60
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-chromen-1-ium-8-one perchlorate?
The IUPAC name of 2H-chromen-1-ium-8-one perchlorate (CID 87131422) is 2H-chromen-1-ium-8-one perchlorate.
What is the SMILES notation for 2H-chromen-1-ium-8-one perchlorate?
The canonical SMILES for 2H-chromen-1-ium-8-one perchlorate is O=C1C=CC=C2C=CC[O+]=C12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2H-chromen-1-ium-8-one perchlorate?
The InChIKey is YNUZHGKJYMJRLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7O2.ClHO4/c10-8-5-1-3-7-4-2-6-11-9(7)8;2-1(3,4)5/h1-5H,6H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2H-chromen-1-ium-8-one perchlorate?
2H-chromen-1-ium-8-one perchlorate has a molecular weight of 246.60 g/mol, XLogP of -4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-1-ium-8-one perchlorate is sourced from PubChem (CID 87131422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).