carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine

C5H10N8O4 — CID 139451721

IUPACcarbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine
SMILESNC(=O)ONC(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C3H6N6.C2H4N2O4/c4-1-7-2(5)9-3(6)8-1;3-1(5)8-4-2(6)7/h(H6,4,5,6,7,8,9);4H,(H2,3,5)(H,6,7)
InChIKeyKAPLPNQCOKVBQT-UHFFFAOYSA-N
MW246.19 g/mol
LogP-2.12
Rot. Bonds

About carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine

carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine (PubChem CID 139451721) has the molecular formula C5H10N8O4 and a molecular weight of 246.19 g/mol. Its IUPAC name is carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namecarbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine
PubChem CID139451721
Molecular FormulaC5H10N8O4
Molecular Weight246.19 g/mol
Exact Mass246.08
IUPAC Namecarbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine
SMILESNC(=O)ONC(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C3H6N6.C2H4N2O4/c4-1-7-2(5)9-3(6)8-1;3-1(5)8-4-2(6)7/h(H6,4,5,6,7,8,9);4H,(H2,3,5)(H,6,7)
InChIKeyKAPLPNQCOKVBQT-UHFFFAOYSA-N
XLogP-2.12
TPSA218.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.19
LogP ≤ 5-2.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine (CID 139451721) is carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine is NC(=O)ONC(=O)O.Nc1nc(N)nc(N)n1.
What is the InChIKey of carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine?
The InChIKey is KAPLPNQCOKVBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.C2H4N2O4/c4-1-7-2(5)9-3(6)8-1;3-1(5)8-4-2(6)7/h(H6,4,5,6,7,8,9);4H,(H2,3,5)(H,6,7).
What are the key properties of carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine?
carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine has a molecular weight of 246.19 g/mol, XLogP of -2.12, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyloxycarbamic acid;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 139451721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).