1,3-dinitrourea

CH2N4O5 — CID 10866514

IUPAC1,3-dinitrourea
SMILESO=C(N[N+](=O)[O-])N[N+](=O)[O-]
InChIInChI=1S/CH2N4O5/c6-1(2-4(7)8)3-5(9)10/h(H2,2,3,6)
InChIKeyJNECAQOEHMAUEJ-UHFFFAOYSA-N
MW150.05 g/mol
LogP-1.33
Rot. Bonds2

About 1,3-dinitrourea

1,3-dinitrourea (PubChem CID 10866514) has the molecular formula CH2N4O5 and a molecular weight of 150.05 g/mol. Its IUPAC name is 1,3-dinitrourea.

Molecular Properties

Compound Name1,3-dinitrourea
PubChem CID10866514
Molecular FormulaCH2N4O5
Molecular Weight150.05 g/mol
Exact Mass150.00
IUPAC Name1,3-dinitrourea
SMILESO=C(N[N+](=O)[O-])N[N+](=O)[O-]
InChIInChI=1S/CH2N4O5/c6-1(2-4(7)8)3-5(9)10/h(H2,2,3,6)
InChIKeyJNECAQOEHMAUEJ-UHFFFAOYSA-N
XLogP-1.33
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.05
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrourea?
The IUPAC name of 1,3-dinitrourea (CID 10866514) is 1,3-dinitrourea.
What is the SMILES notation for 1,3-dinitrourea?
The canonical SMILES for 1,3-dinitrourea is O=C(N[N+](=O)[O-])N[N+](=O)[O-].
What is the InChIKey of 1,3-dinitrourea?
The InChIKey is JNECAQOEHMAUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2N4O5/c6-1(2-4(7)8)3-5(9)10/h(H2,2,3,6).
What are the key properties of 1,3-dinitrourea?
1,3-dinitrourea has a molecular weight of 150.05 g/mol, XLogP of -1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrourea is sourced from PubChem (CID 10866514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).