(4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate

C14H6Cl2O12 — CID 69225400

IUPAC(4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate
SMILESO=C(O)Oc1cc(Cl)c(OC(=O)O)c2c(OC(=O)O)cc(Cl)c(OC(=O)O)c12
InChIInChI=1S/C14H6Cl2O12/c15-3-1-5(25-11(17)18)7-8(9(3)27-13(21)22)6(26-12(19)20)2-4(16)10(7)28-14(23)24/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyJBAHNDOFUZUYPC-UHFFFAOYSA-N
MW437.10 g/mol
LogP4.37
Rot. Bonds4

About (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate

(4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate (PubChem CID 69225400) has the molecular formula C14H6Cl2O12 and a molecular weight of 437.10 g/mol. Its IUPAC name is (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate
PubChem CID69225400
Molecular FormulaC14H6Cl2O12
Molecular Weight437.10 g/mol
Exact Mass435.92
IUPAC Name(4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate
SMILESO=C(O)Oc1cc(Cl)c(OC(=O)O)c2c(OC(=O)O)cc(Cl)c(OC(=O)O)c12
InChIInChI=1S/C14H6Cl2O12/c15-3-1-5(25-11(17)18)7-8(9(3)27-13(21)22)6(26-12(19)20)2-4(16)10(7)28-14(23)24/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyJBAHNDOFUZUYPC-UHFFFAOYSA-N
XLogP4.37
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.10
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate?
The IUPAC name of (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate (CID 69225400) is (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate.
What is the SMILES notation for (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate?
The canonical SMILES for (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate is O=C(O)Oc1cc(Cl)c(OC(=O)O)c2c(OC(=O)O)cc(Cl)c(OC(=O)O)c12.
What is the InChIKey of (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate?
The InChIKey is JBAHNDOFUZUYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2O12/c15-3-1-5(25-11(17)18)7-8(9(3)27-13(21)22)6(26-12(19)20)2-4(16)10(7)28-14(23)24/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate?
(4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate has a molecular weight of 437.10 g/mol, XLogP of 4.37, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate is sourced from PubChem (CID 69225400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).