1-(2-aminoethyl)-1-nitrourea

C3H8N4O3 — CID 141425314

IUPAC1-(2-aminoethyl)-1-nitrourea
SMILESNCCN(C(N)=O)[N+](=O)[O-]
InChIInChI=1S/C3H8N4O3/c4-1-2-6(3(5)8)7(9)10/h1-2,4H2,(H2,5,8)
InChIKeyHUMROKLTUQRHDJ-UHFFFAOYSA-N
MW148.12 g/mol
LogP-1.48
Rot. Bonds3

About 1-(2-aminoethyl)-1-nitrourea

1-(2-aminoethyl)-1-nitrourea (PubChem CID 141425314) has the molecular formula C3H8N4O3 and a molecular weight of 148.12 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-nitrourea.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-nitrourea
PubChem CID141425314
Molecular FormulaC3H8N4O3
Molecular Weight148.12 g/mol
Exact Mass148.06
IUPAC Name1-(2-aminoethyl)-1-nitrourea
SMILESNCCN(C(N)=O)[N+](=O)[O-]
InChIInChI=1S/C3H8N4O3/c4-1-2-6(3(5)8)7(9)10/h1-2,4H2,(H2,5,8)
InChIKeyHUMROKLTUQRHDJ-UHFFFAOYSA-N
XLogP-1.48
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-aminoethyl)-1-nitrourea?
The IUPAC name of 1-(2-aminoethyl)-1-nitrourea (CID 141425314) is 1-(2-aminoethyl)-1-nitrourea.
What is the SMILES notation for 1-(2-aminoethyl)-1-nitrourea?
The canonical SMILES for 1-(2-aminoethyl)-1-nitrourea is NCCN(C(N)=O)[N+](=O)[O-].
What is the InChIKey of 1-(2-aminoethyl)-1-nitrourea?
The InChIKey is HUMROKLTUQRHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N4O3/c4-1-2-6(3(5)8)7(9)10/h1-2,4H2,(H2,5,8).
What are the key properties of 1-(2-aminoethyl)-1-nitrourea?
1-(2-aminoethyl)-1-nitrourea has a molecular weight of 148.12 g/mol, XLogP of -1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-nitrourea is sourced from PubChem (CID 141425314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).