furan-2,3-dicarboxylic acid;isocyanic acid

C7H5NO6 — CID 174706835

IUPACfuran-2,3-dicarboxylic acid;isocyanic acid
SMILESN=C=O.O=C(O)c1ccoc1C(=O)O
InChIInChI=1S/C6H4O5.CHNO/c7-5(8)3-1-2-11-4(3)6(9)10;2-1-3/h1-2H,(H,7,8)(H,9,10);2H
InChIKeyBSADZKRYBHSMNT-UHFFFAOYSA-N
MW199.12 g/mol
LogP0.58
Rot. Bonds2

About furan-2,3-dicarboxylic acid;isocyanic acid

furan-2,3-dicarboxylic acid;isocyanic acid (PubChem CID 174706835) has the molecular formula C7H5NO6 and a molecular weight of 199.12 g/mol. Its IUPAC name is furan-2,3-dicarboxylic acid;isocyanic acid.

Molecular Properties

Compound Namefuran-2,3-dicarboxylic acid;isocyanic acid
PubChem CID174706835
Molecular FormulaC7H5NO6
Molecular Weight199.12 g/mol
Exact Mass199.01
IUPAC Namefuran-2,3-dicarboxylic acid;isocyanic acid
SMILESN=C=O.O=C(O)c1ccoc1C(=O)O
InChIInChI=1S/C6H4O5.CHNO/c7-5(8)3-1-2-11-4(3)6(9)10;2-1-3/h1-2H,(H,7,8)(H,9,10);2H
InChIKeyBSADZKRYBHSMNT-UHFFFAOYSA-N
XLogP0.58
TPSA128.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of furan-2,3-dicarboxylic acid;isocyanic acid?
The IUPAC name of furan-2,3-dicarboxylic acid;isocyanic acid (CID 174706835) is furan-2,3-dicarboxylic acid;isocyanic acid.
What is the SMILES notation for furan-2,3-dicarboxylic acid;isocyanic acid?
The canonical SMILES for furan-2,3-dicarboxylic acid;isocyanic acid is N=C=O.O=C(O)c1ccoc1C(=O)O.
What is the InChIKey of furan-2,3-dicarboxylic acid;isocyanic acid?
The InChIKey is BSADZKRYBHSMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O5.CHNO/c7-5(8)3-1-2-11-4(3)6(9)10;2-1-3/h1-2H,(H,7,8)(H,9,10);2H.
What are the key properties of furan-2,3-dicarboxylic acid;isocyanic acid?
furan-2,3-dicarboxylic acid;isocyanic acid has a molecular weight of 199.12 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,3-dicarboxylic acid;isocyanic acid is sourced from PubChem (CID 174706835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).