sodium 3-cyano-7-methyl-2-oxochromen-4-olate

C11H6NNaO3 — CID 90675185

IUPACsodium 3-cyano-7-methyl-2-oxochromen-4-olate
SMILESCc1ccc2c([O-])c(C#N)c(=O)oc2c1.[Na+]
InChIInChI=1S/C11H7NO3.Na/c1-6-2-3-7-9(4-6)15-11(14)8(5-12)10(7)13;/h2-4,13H,1H3;/q;+1/p-1
InChIKeyCKWFVHBIXYRSMI-UHFFFAOYSA-M
MW223.16 g/mol
LogP-1.95
Rot. Bonds

About sodium 3-cyano-7-methyl-2-oxochromen-4-olate

sodium 3-cyano-7-methyl-2-oxochromen-4-olate (PubChem CID 90675185) has the molecular formula C11H6NNaO3 and a molecular weight of 223.16 g/mol. Its IUPAC name is sodium 3-cyano-7-methyl-2-oxochromen-4-olate.

Molecular Properties

Compound Namesodium 3-cyano-7-methyl-2-oxochromen-4-olate
PubChem CID90675185
Molecular FormulaC11H6NNaO3
Molecular Weight223.16 g/mol
Exact Mass223.02
IUPAC Namesodium 3-cyano-7-methyl-2-oxochromen-4-olate
SMILESCc1ccc2c([O-])c(C#N)c(=O)oc2c1.[Na+]
InChIInChI=1S/C11H7NO3.Na/c1-6-2-3-7-9(4-6)15-11(14)8(5-12)10(7)13;/h2-4,13H,1H3;/q;+1/p-1
InChIKeyCKWFVHBIXYRSMI-UHFFFAOYSA-M
XLogP-1.95
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-cyano-7-methyl-2-oxochromen-4-olate?
The IUPAC name of sodium 3-cyano-7-methyl-2-oxochromen-4-olate (CID 90675185) is sodium 3-cyano-7-methyl-2-oxochromen-4-olate.
What is the SMILES notation for sodium 3-cyano-7-methyl-2-oxochromen-4-olate?
The canonical SMILES for sodium 3-cyano-7-methyl-2-oxochromen-4-olate is Cc1ccc2c([O-])c(C#N)c(=O)oc2c1.[Na+].
What is the InChIKey of sodium 3-cyano-7-methyl-2-oxochromen-4-olate?
The InChIKey is CKWFVHBIXYRSMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7NO3.Na/c1-6-2-3-7-9(4-6)15-11(14)8(5-12)10(7)13;/h2-4,13H,1H3;/q;+1/p-1.
What are the key properties of sodium 3-cyano-7-methyl-2-oxochromen-4-olate?
sodium 3-cyano-7-methyl-2-oxochromen-4-olate has a molecular weight of 223.16 g/mol, XLogP of -1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyano-7-methyl-2-oxochromen-4-olate is sourced from PubChem (CID 90675185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).