2-isocyanatobutanedioic acid

C5H5NO5 — CID 18517516

IUPAC2-isocyanatobutanedioic acid
SMILESO=C=NC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H5NO5/c7-2-6-3(5(10)11)1-4(8)9/h3H,1H2,(H,8,9)(H,10,11)
InChIKeyHOQYLPODHTVCSD-UHFFFAOYSA-N
MW159.10 g/mol
LogP-0.75
Rot. Bonds4

About 2-isocyanatobutanedioic acid

2-isocyanatobutanedioic acid (PubChem CID 18517516) has the molecular formula C5H5NO5 and a molecular weight of 159.10 g/mol. Its IUPAC name is 2-isocyanatobutanedioic acid.

Molecular Properties

Compound Name2-isocyanatobutanedioic acid
PubChem CID18517516
Molecular FormulaC5H5NO5
Molecular Weight159.10 g/mol
Exact Mass159.02
IUPAC Name2-isocyanatobutanedioic acid
SMILESO=C=NC(CC(=O)O)C(=O)O
InChIInChI=1S/C5H5NO5/c7-2-6-3(5(10)11)1-4(8)9/h3H,1H2,(H,8,9)(H,10,11)
InChIKeyHOQYLPODHTVCSD-UHFFFAOYSA-N
XLogP-0.75
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.10
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate
CID 174885273
(2R)-2-isocyanato-4,4-dimethylpentanoic acid
CID 87772661
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
2-isocyanato-4-methylheptanoic acid
CID 53411176
2-isocyanato-4-methylsulfanylhexanoic acid
CID 57037762
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
CID 174638441
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid
CID 57229232
(2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid
CID 151492751
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
2-phosphanylbutanedioic acid
CID 19911180

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobutanedioic acid?
The IUPAC name of 2-isocyanatobutanedioic acid (CID 18517516) is 2-isocyanatobutanedioic acid.
What is the SMILES notation for 2-isocyanatobutanedioic acid?
The canonical SMILES for 2-isocyanatobutanedioic acid is O=C=NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-isocyanatobutanedioic acid?
The InChIKey is HOQYLPODHTVCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO5/c7-2-6-3(5(10)11)1-4(8)9/h3H,1H2,(H,8,9)(H,10,11).
What are the key properties of 2-isocyanatobutanedioic acid?
2-isocyanatobutanedioic acid has a molecular weight of 159.10 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobutanedioic acid is sourced from PubChem (CID 18517516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).