1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate

C12H9O4- — CID 86289503

IUPAC1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate
SMILESCc1cc(O)cc2c(C(=O)O)c([O-])ccc12
InChIInChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/p-1
InChIKeyBLBGRTHACSTGEL-UHFFFAOYSA-M
MW217.20 g/mol
LogP1.63
Rot. Bonds1

About 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate

1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate (PubChem CID 86289503) has the molecular formula C12H9O4- and a molecular weight of 217.20 g/mol. Its IUPAC name is 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate.

Molecular Properties

Compound Name1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate
PubChem CID86289503
Molecular FormulaC12H9O4-
Molecular Weight217.20 g/mol
Exact Mass217.05
IUPAC Name1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate
SMILESCc1cc(O)cc2c(C(=O)O)c([O-])ccc12
InChIInChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/p-1
InChIKeyBLBGRTHACSTGEL-UHFFFAOYSA-M
XLogP1.63
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate?
The IUPAC name of 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate (CID 86289503) is 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate.
What is the SMILES notation for 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate?
The canonical SMILES for 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate is Cc1cc(O)cc2c(C(=O)O)c([O-])ccc12.
What is the InChIKey of 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate?
The InChIKey is BLBGRTHACSTGEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/p-1.
What are the key properties of 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate?
1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate has a molecular weight of 217.20 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxy-7-hydroxy-5-methylnaphthalen-2-olate is sourced from PubChem (CID 86289503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).