sodium 2-(4aH-benzo[c]chromen-6-yl)acetate

C15H11NaO3 — CID 172748341

IUPACsodium 2-(4aH-benzo[c]chromen-6-yl)acetate
SMILESO=C([O-])CC1=c2ccccc2=C2C=CC=CC2O1.[Na+]
InChIInChI=1S/C15H12O3.Na/c16-15(17)9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)18-14;/h1-8,13H,9H2,(H,16,17);/q;+1/p-1
InChIKeyKAJHWHQDIIVVKQ-UHFFFAOYSA-M
MW262.24 g/mol
LogP-3.39
Rot. Bonds2

About sodium 2-(4aH-benzo[c]chromen-6-yl)acetate

sodium 2-(4aH-benzo[c]chromen-6-yl)acetate (PubChem CID 172748341) has the molecular formula C15H11NaO3 and a molecular weight of 262.24 g/mol. Its IUPAC name is sodium 2-(4aH-benzo[c]chromen-6-yl)acetate.

Molecular Properties

Compound Namesodium 2-(4aH-benzo[c]chromen-6-yl)acetate
PubChem CID172748341
Molecular FormulaC15H11NaO3
Molecular Weight262.24 g/mol
Exact Mass262.06
IUPAC Namesodium 2-(4aH-benzo[c]chromen-6-yl)acetate
SMILESO=C([O-])CC1=c2ccccc2=C2C=CC=CC2O1.[Na+]
InChIInChI=1S/C15H12O3.Na/c16-15(17)9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)18-14;/h1-8,13H,9H2,(H,16,17);/q;+1/p-1
InChIKeyKAJHWHQDIIVVKQ-UHFFFAOYSA-M
XLogP-3.39
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-3.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4aH-benzo[c]chromen-6-yl)acetate?
The IUPAC name of sodium 2-(4aH-benzo[c]chromen-6-yl)acetate (CID 172748341) is sodium 2-(4aH-benzo[c]chromen-6-yl)acetate.
What is the SMILES notation for sodium 2-(4aH-benzo[c]chromen-6-yl)acetate?
The canonical SMILES for sodium 2-(4aH-benzo[c]chromen-6-yl)acetate is O=C([O-])CC1=c2ccccc2=C2C=CC=CC2O1.[Na+].
What is the InChIKey of sodium 2-(4aH-benzo[c]chromen-6-yl)acetate?
The InChIKey is KAJHWHQDIIVVKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12O3.Na/c16-15(17)9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)18-14;/h1-8,13H,9H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(4aH-benzo[c]chromen-6-yl)acetate?
sodium 2-(4aH-benzo[c]chromen-6-yl)acetate has a molecular weight of 262.24 g/mol, XLogP of -3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4aH-benzo[c]chromen-6-yl)acetate is sourced from PubChem (CID 172748341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).