isocyanic acid;urea

C4H10N6O4 — CID 172828703

IUPACisocyanic acid;urea
SMILESN=C=O.N=C=O.NC(N)=O.NC(N)=O
InChIInChI=1S/2CH4N2O.2CHNO/c2*2-1(3)4;2*2-1-3/h2*(H4,2,3,4);2*2H
InChIKeyVFNOYOZGBQCSNB-UHFFFAOYSA-N
MW206.16 g/mol
LogP-2.15
Rot. Bonds

About isocyanic acid;urea

isocyanic acid;urea (PubChem CID 172828703) has the molecular formula C4H10N6O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is isocyanic acid;urea.

Molecular Properties

Compound Nameisocyanic acid;urea
PubChem CID172828703
Molecular FormulaC4H10N6O4
Molecular Weight206.16 g/mol
Exact Mass206.08
IUPAC Nameisocyanic acid;urea
SMILESN=C=O.N=C=O.NC(N)=O.NC(N)=O
InChIInChI=1S/2CH4N2O.2CHNO/c2*2-1(3)4;2*2-1-3/h2*(H4,2,3,4);2*2H
InChIKeyVFNOYOZGBQCSNB-UHFFFAOYSA-N
XLogP-2.15
TPSA220.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500206.16
LogP ≤ 5-2.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 isocyanic acid;urea?
The IUPAC name of isocyanic acid;urea (CID 172828703) is isocyanic acid;urea.
What is the SMILES notation for isocyanic acid;urea?
The canonical SMILES for isocyanic acid;urea is N=C=O.N=C=O.NC(N)=O.NC(N)=O.
What is the InChIKey of isocyanic acid;urea?
The InChIKey is VFNOYOZGBQCSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2CH4N2O.2CHNO/c2*2-1(3)4;2*2-1-3/h2*(H4,2,3,4);2*2H.
What are the key properties of isocyanic acid;urea?
isocyanic acid;urea has a molecular weight of 206.16 g/mol, XLogP of -2.15, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;urea is sourced from PubChem (CID 172828703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).