aminourea;isocyanic acid

C2H6N4O2 — CID 174402710

IUPACaminourea;isocyanic acid
SMILESN=C=O.NNC(N)=O
InChIInChI=1S/CH5N3O.CHNO/c2-1(5)4-3;2-1-3/h3H2,(H3,2,4,5);2H
InChIKeyMVBGXYDQRPTCJL-UHFFFAOYSA-N
MW118.10 g/mol
LogP-1.57
Rot. Bonds

About aminourea;isocyanic acid

aminourea;isocyanic acid (PubChem CID 174402710) has the molecular formula C2H6N4O2 and a molecular weight of 118.10 g/mol. Its IUPAC name is aminourea;isocyanic acid.

Molecular Properties

Compound Nameaminourea;isocyanic acid
PubChem CID174402710
Molecular FormulaC2H6N4O2
Molecular Weight118.10 g/mol
Exact Mass118.05
IUPAC Nameaminourea;isocyanic acid
SMILESN=C=O.NNC(N)=O
InChIInChI=1S/CH5N3O.CHNO/c2-1(5)4-3;2-1-3/h3H2,(H3,2,4,5);2H
InChIKeyMVBGXYDQRPTCJL-UHFFFAOYSA-N
XLogP-1.57
TPSA122.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.10
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

carbamoylurea;isocyanic acid;oxalonitrile
CID 174975080
bis(guanidine);isocyanic acid
CID 172753985
hydrazine;isocyanic acid
CID 88746590
1-aminopropan-2-one;aminourea
CID 157197448
guanidine;hydrazinecarboxylic acid
CID 162000755
benzhydrylbenzene;carbamoylurea;isocyanic acid
CID 174949846
isocyanic acid;hydrate
CID 19755102
isocyanic acid;trihydrochloride
CID 172863898
CID 87228309
CID 87228309
isocyanic acid;lanthanum
CID 160896504
isocyanic acid;nickel
CID 88815088
isocyanic acid;zirconium
CID 173007129

Frequently Asked Questions

What is the IUPAC name of aminourea;isocyanic acid?
The IUPAC name of aminourea;isocyanic acid (CID 174402710) is aminourea;isocyanic acid.
What is the SMILES notation for aminourea;isocyanic acid?
The canonical SMILES for aminourea;isocyanic acid is N=C=O.NNC(N)=O.
What is the InChIKey of aminourea;isocyanic acid?
The InChIKey is MVBGXYDQRPTCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/CH5N3O.CHNO/c2-1(5)4-3;2-1-3/h3H2,(H3,2,4,5);2H.
What are the key properties of aminourea;isocyanic acid?
aminourea;isocyanic acid has a molecular weight of 118.10 g/mol, XLogP of -1.57, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminourea;isocyanic acid is sourced from PubChem (CID 174402710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).