carbamoylurea;isocyanic acid;oxalonitrile

C5H6N6O3 — CID 174975080

IUPACcarbamoylurea;isocyanic acid;oxalonitrile
SMILESN#CC#N.N=C=O.NC(=O)NC(N)=O
InChIInChI=1S/C2H5N3O2.C2N2.CHNO/c3-1(6)5-2(4)7;3-1-2-4;2-1-3/h(H5,3,4,5,6,7);;2H
InChIKeyUSINBBHNCHKERI-UHFFFAOYSA-N
MW198.14 g/mol
LogP-1.33
Rot. Bonds

About carbamoylurea;isocyanic acid;oxalonitrile

carbamoylurea;isocyanic acid;oxalonitrile (PubChem CID 174975080) has the molecular formula C5H6N6O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is carbamoylurea;isocyanic acid;oxalonitrile.

Molecular Properties

Compound Namecarbamoylurea;isocyanic acid;oxalonitrile
PubChem CID174975080
Molecular FormulaC5H6N6O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Namecarbamoylurea;isocyanic acid;oxalonitrile
SMILESN#CC#N.N=C=O.NC(=O)NC(N)=O
InChIInChI=1S/C2H5N3O2.C2N2.CHNO/c3-1(6)5-2(4)7;3-1-2-4;2-1-3/h(H5,3,4,5,6,7);;2H
InChIKeyUSINBBHNCHKERI-UHFFFAOYSA-N
XLogP-1.33
TPSA186.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
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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Related Compounds

aminourea;isocyanic acid
CID 174402710
benzhydrylbenzene;carbamoylurea;isocyanic acid
CID 174949846
CID 174966153
CID 174966153
bis(guanidine);isocyanic acid
CID 172753985
carbamoylcarbamic acid;carbamoylurea
CID 15920414
carbamoylurea;copper;thiourea
CID 175029091
carbamoylurea;fluoroform
CID 174631914
isocyanic acid;hydrate
CID 19755102
N-carbamoyl-2-hydroxyacetamide;2-hydroxyacetonitrile
CID 162118719
carbamoylurea;1,6-diisocyanatohexane
CID 160742694
carbamoylcarbamic acid;formonitrile
CID 174795487
hydrazine;isocyanic acid
CID 88746590

Frequently Asked Questions

What is the IUPAC name of carbamoylurea;isocyanic acid;oxalonitrile?
The IUPAC name of carbamoylurea;isocyanic acid;oxalonitrile (CID 174975080) is carbamoylurea;isocyanic acid;oxalonitrile.
What is the SMILES notation for carbamoylurea;isocyanic acid;oxalonitrile?
The canonical SMILES for carbamoylurea;isocyanic acid;oxalonitrile is N#CC#N.N=C=O.NC(=O)NC(N)=O.
What is the InChIKey of carbamoylurea;isocyanic acid;oxalonitrile?
The InChIKey is USINBBHNCHKERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N3O2.C2N2.CHNO/c3-1(6)5-2(4)7;3-1-2-4;2-1-3/h(H5,3,4,5,6,7);;2H.
What are the key properties of carbamoylurea;isocyanic acid;oxalonitrile?
carbamoylurea;isocyanic acid;oxalonitrile has a molecular weight of 198.14 g/mol, XLogP of -1.33, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylurea;isocyanic acid;oxalonitrile is sourced from PubChem (CID 174975080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).