pyrene-1,2,6,7-tetracarboxylic acid

C20H10O8 — CID 19093279

IUPACpyrene-1,2,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2ccc3c(C(=O)O)c(C(=O)O)cc4ccc(c1C(=O)O)c2c43
InChIInChI=1S/C20H10O8/c21-17(22)11-5-7-1-3-9-14-8(6-12(18(23)24)15(9)19(25)26)2-4-10(13(7)14)16(11)20(27)28/h1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyVTNSYVIFWCDUHC-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.38
Rot. Bonds4

About pyrene-1,2,6,7-tetracarboxylic acid

pyrene-1,2,6,7-tetracarboxylic acid (PubChem CID 19093279) has the molecular formula C20H10O8 and a molecular weight of 378.29 g/mol. Its IUPAC name is pyrene-1,2,6,7-tetracarboxylic acid.

Molecular Properties

Compound Namepyrene-1,2,6,7-tetracarboxylic acid
PubChem CID19093279
Molecular FormulaC20H10O8
Molecular Weight378.29 g/mol
Exact Mass378.04
IUPAC Namepyrene-1,2,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2ccc3c(C(=O)O)c(C(=O)O)cc4ccc(c1C(=O)O)c2c43
InChIInChI=1S/C20H10O8/c21-17(22)11-5-7-1-3-9-14-8(6-12(18(23)24)15(9)19(25)26)2-4-10(13(7)14)16(11)20(27)28/h1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyVTNSYVIFWCDUHC-UHFFFAOYSA-N
XLogP3.38
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 101396201
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6-bromonaphthalene-1,2-dicarboxylic acid
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CID 158850397
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Frequently Asked Questions

What is the IUPAC name of pyrene-1,2,6,7-tetracarboxylic acid?
The IUPAC name of pyrene-1,2,6,7-tetracarboxylic acid (CID 19093279) is pyrene-1,2,6,7-tetracarboxylic acid.
What is the SMILES notation for pyrene-1,2,6,7-tetracarboxylic acid?
The canonical SMILES for pyrene-1,2,6,7-tetracarboxylic acid is O=C(O)c1cc2ccc3c(C(=O)O)c(C(=O)O)cc4ccc(c1C(=O)O)c2c43.
What is the InChIKey of pyrene-1,2,6,7-tetracarboxylic acid?
The InChIKey is VTNSYVIFWCDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O8/c21-17(22)11-5-7-1-3-9-14-8(6-12(18(23)24)15(9)19(25)26)2-4-10(13(7)14)16(11)20(27)28/h1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of pyrene-1,2,6,7-tetracarboxylic acid?
pyrene-1,2,6,7-tetracarboxylic acid has a molecular weight of 378.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1,2,6,7-tetracarboxylic acid is sourced from PubChem (CID 19093279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).