1-hydroxy-1-isocyanatourea

C2H3N3O3 — CID 140514454

IUPAC1-hydroxy-1-isocyanatourea
SMILESNC(=O)N(O)N=C=O
InChIInChI=1S/C2H3N3O3/c3-2(7)5(8)4-1-6/h8H,(H2,3,7)
InChIKeyPFQUZRQYUVHEFP-UHFFFAOYSA-N
MW117.06 g/mol
LogP-0.99
Rot. Bonds1

About 1-hydroxy-1-isocyanatourea

1-hydroxy-1-isocyanatourea (PubChem CID 140514454) has the molecular formula C2H3N3O3 and a molecular weight of 117.06 g/mol. Its IUPAC name is 1-hydroxy-1-isocyanatourea.

Molecular Properties

Compound Name1-hydroxy-1-isocyanatourea
PubChem CID140514454
Molecular FormulaC2H3N3O3
Molecular Weight117.06 g/mol
Exact Mass117.02
IUPAC Name1-hydroxy-1-isocyanatourea
SMILESNC(=O)N(O)N=C=O
InChIInChI=1S/C2H3N3O3/c3-2(7)5(8)4-1-6/h8H,(H2,3,7)
InChIKeyPFQUZRQYUVHEFP-UHFFFAOYSA-N
XLogP-0.99
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.06
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-N-isocyanatoheptanamide
CID 87681790
1-carbamoyl-3-[6-[[carbamoyl(isocyanato)carbamoyl]-isocyanatoamino]hexyl]-1,3-diisocyanatourea
CID 141013391
azane;carbon dioxide;methane;urea;hydrate
CID 157439733
ethyl N-amino-N-isocyanatocarbamate
CID 88841207
1-methyl-1-nitrosourea;nitrous amide
CID 87568751
azane;carbamic acid;carbon dioxide
CID 173237577
bis(guanidine);isocyanic acid
CID 172753985
aminourea;isocyanic acid
CID 174402710
methyl 2-[carbamoyl(nitroso)amino]propanoate
CID 21122077
diamino(113C)methanone
CID 636363
1,1-diaminourea;ethane
CID 174870185
1-[amino(methyl)amino]-1-hydroxyurea
CID 134205110

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-isocyanatourea?
The IUPAC name of 1-hydroxy-1-isocyanatourea (CID 140514454) is 1-hydroxy-1-isocyanatourea.
What is the SMILES notation for 1-hydroxy-1-isocyanatourea?
The canonical SMILES for 1-hydroxy-1-isocyanatourea is NC(=O)N(O)N=C=O.
What is the InChIKey of 1-hydroxy-1-isocyanatourea?
The InChIKey is PFQUZRQYUVHEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3O3/c3-2(7)5(8)4-1-6/h8H,(H2,3,7).
What are the key properties of 1-hydroxy-1-isocyanatourea?
1-hydroxy-1-isocyanatourea has a molecular weight of 117.06 g/mol, XLogP of -0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-isocyanatourea is sourced from PubChem (CID 140514454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).