sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate

C13H8ClN2NaO3 — CID 140735625

IUPACsodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate
SMILESO=C([O-])c1cc(-c2cc(Cl)c3c(c2)CCO3)ncn1.[Na+]
InChIInChI=1S/C13H9ClN2O3.Na/c14-9-4-8(3-7-1-2-19-12(7)9)10-5-11(13(17)18)16-6-15-10;/h3-6H,1-2H2,(H,17,18);/q;+1/p-1
InChIKeyHOGAKQRHNZZKGC-UHFFFAOYSA-M
MW298.66 g/mol
LogP-1.90
Rot. Bonds2

About sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate

sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate (PubChem CID 140735625) has the molecular formula C13H8ClN2NaO3 and a molecular weight of 298.66 g/mol. Its IUPAC name is sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namesodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate
PubChem CID140735625
Molecular FormulaC13H8ClN2NaO3
Molecular Weight298.66 g/mol
Exact Mass298.01
IUPAC Namesodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate
SMILESO=C([O-])c1cc(-c2cc(Cl)c3c(c2)CCO3)ncn1.[Na+]
InChIInChI=1S/C13H9ClN2O3.Na/c14-9-4-8(3-7-1-2-19-12(7)9)10-5-11(13(17)18)16-6-15-10;/h3-6H,1-2H2,(H,17,18);/q;+1/p-1
InChIKeyHOGAKQRHNZZKGC-UHFFFAOYSA-M
XLogP-1.90
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate?
The IUPAC name of sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate (CID 140735625) is sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate?
The canonical SMILES for sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate is O=C([O-])c1cc(-c2cc(Cl)c3c(c2)CCO3)ncn1.[Na+].
What is the InChIKey of sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate?
The InChIKey is HOGAKQRHNZZKGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9ClN2O3.Na/c14-9-4-8(3-7-1-2-19-12(7)9)10-5-11(13(17)18)16-6-15-10;/h3-6H,1-2H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate?
sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate has a molecular weight of 298.66 g/mol, XLogP of -1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 140735625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).