carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione

C5H7N5O6 — CID 67878158

IUPACcarbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione
SMILESNC(=O)NC(=O)O.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C3H3N3O3.C2H4N2O3/c7-1-4-2(8)6-3(9)5-1;3-1(5)4-2(6)7/h(H3,4,5,6,7,8,9);(H,6,7)(H3,3,4,5)
InChIKeyBHJCKWSXBVERSL-UHFFFAOYSA-N
MW233.14 g/mol
LogP-2.92
Rot. Bonds

About carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione

carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione (PubChem CID 67878158) has the molecular formula C5H7N5O6 and a molecular weight of 233.14 g/mol. Its IUPAC name is carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Namecarbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione
PubChem CID67878158
Molecular FormulaC5H7N5O6
Molecular Weight233.14 g/mol
Exact Mass233.04
IUPAC Namecarbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione
SMILESNC(=O)NC(=O)O.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C3H3N3O3.C2H4N2O3/c7-1-4-2(8)6-3(9)5-1;3-1(5)4-2(6)7/h(H3,4,5,6,7,8,9);(H,6,7)(H3,3,4,5)
InChIKeyBHJCKWSXBVERSL-UHFFFAOYSA-N
XLogP-2.92
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.14
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione?
The IUPAC name of carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione (CID 67878158) is carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione is NC(=O)NC(=O)O.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione?
The InChIKey is BHJCKWSXBVERSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O3.C2H4N2O3/c7-1-4-2(8)6-3(9)5-1;3-1(5)4-2(6)7/h(H3,4,5,6,7,8,9);(H,6,7)(H3,3,4,5).
What are the key properties of carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione?
carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione has a molecular weight of 233.14 g/mol, XLogP of -2.92, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylcarbamic acid;1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 67878158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).