6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate

C7H7NO6 — CID 52987834

IUPAC6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate
SMILESNC(=O)c1cc(=O)cc(C(=O)O)o1.O
InChIInChI=1S/C7H5NO5.H2O/c8-6(10)4-1-3(9)2-5(13-4)7(11)12;/h1-2H,(H2,8,10)(H,11,12);1H2
InChIKeyQGKXLGUOWBMWPX-UHFFFAOYSA-N
MW201.13 g/mol
LogP-1.39
Rot. Bonds2

About 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate

6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate (PubChem CID 52987834) has the molecular formula C7H7NO6 and a molecular weight of 201.13 g/mol. Its IUPAC name is 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate
PubChem CID52987834
Molecular FormulaC7H7NO6
Molecular Weight201.13 g/mol
Exact Mass201.03
IUPAC Name6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate
SMILESNC(=O)c1cc(=O)cc(C(=O)O)o1.O
InChIInChI=1S/C7H5NO5.H2O/c8-6(10)4-1-3(9)2-5(13-4)7(11)12;/h1-2H,(H2,8,10)(H,11,12);1H2
InChIKeyQGKXLGUOWBMWPX-UHFFFAOYSA-N
XLogP-1.39
TPSA142.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.13
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate?
The IUPAC name of 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate (CID 52987834) is 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate.
What is the SMILES notation for 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate?
The canonical SMILES for 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate is NC(=O)c1cc(=O)cc(C(=O)O)o1.O.
What is the InChIKey of 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate?
The InChIKey is QGKXLGUOWBMWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5.H2O/c8-6(10)4-1-3(9)2-5(13-4)7(11)12;/h1-2H,(H2,8,10)(H,11,12);1H2.
What are the key properties of 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate?
6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate has a molecular weight of 201.13 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-4-oxopyran-2-carboxylic acid;hydrate is sourced from PubChem (CID 52987834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).