1,1-diethyl-3-nitrosourea

C5H11N3O2 — CID 54027501

IUPAC1,1-diethyl-3-nitrosourea
SMILESCCN(CC)C(=O)NN=O
InChIInChI=1S/C5H11N3O2/c1-3-8(4-2)5(9)6-7-10/h3-4H2,1-2H3,(H,6,9,10)
InChIKeyLDGCNNLMRHMBGY-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.72
Rot. Bonds3

About 1,1-diethyl-3-nitrosourea

1,1-diethyl-3-nitrosourea (PubChem CID 54027501) has the molecular formula C5H11N3O2 and a molecular weight of 145.16 g/mol. Its IUPAC name is 1,1-diethyl-3-nitrosourea.

Molecular Properties

Compound Name1,1-diethyl-3-nitrosourea
PubChem CID54027501
Molecular FormulaC5H11N3O2
Molecular Weight145.16 g/mol
Exact Mass145.09
IUPAC Name1,1-diethyl-3-nitrosourea
SMILESCCN(CC)C(=O)NN=O
InChIInChI=1S/C5H11N3O2/c1-3-8(4-2)5(9)6-7-10/h3-4H2,1-2H3,(H,6,9,10)
InChIKeyLDGCNNLMRHMBGY-UHFFFAOYSA-N
XLogP0.72
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,1-diethyl-3-nitrosourea?
The IUPAC name of 1,1-diethyl-3-nitrosourea (CID 54027501) is 1,1-diethyl-3-nitrosourea.
What is the SMILES notation for 1,1-diethyl-3-nitrosourea?
The canonical SMILES for 1,1-diethyl-3-nitrosourea is CCN(CC)C(=O)NN=O.
What is the InChIKey of 1,1-diethyl-3-nitrosourea?
The InChIKey is LDGCNNLMRHMBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2/c1-3-8(4-2)5(9)6-7-10/h3-4H2,1-2H3,(H,6,9,10).
What are the key properties of 1,1-diethyl-3-nitrosourea?
1,1-diethyl-3-nitrosourea has a molecular weight of 145.16 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-nitrosourea is sourced from PubChem (CID 54027501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).