1-ethyl-1-nitrosourea

C6H14N6O4 — CID 159023173

IUPAC1-ethyl-1-nitrosourea
SMILESCCN(N=O)C(N)=O.CCN(N=O)C(N)=O
InChIInChI=1S/2C3H7N3O2/c2*1-2-6(5-8)3(4)7/h2*2H2,1H3,(H2,4,7)
InChIKeyJTYNCDFTNAAKGA-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.14
Rot. Bonds4

About 1-ethyl-1-nitrosourea

1-ethyl-1-nitrosourea (PubChem CID 159023173) has the molecular formula C6H14N6O4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-ethyl-1-nitrosourea.

Molecular Properties

Compound Name1-ethyl-1-nitrosourea
PubChem CID159023173
Molecular FormulaC6H14N6O4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name1-ethyl-1-nitrosourea
SMILESCCN(N=O)C(N)=O.CCN(N=O)C(N)=O
InChIInChI=1S/2C3H7N3O2/c2*1-2-6(5-8)3(4)7/h2*2H2,1H3,(H2,4,7)
InChIKeyJTYNCDFTNAAKGA-UHFFFAOYSA-N
XLogP0.14
TPSA151.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[[carbamoyl(nitroso)amino]methyl]-1-nitrosourea
CID 172967542
1-ethyl-2-nitro-1-nitrosoguanidine
CID 20238
1-(4-methoxybutyl)-1-nitrosourea
CID 13445105
1-ethyl-1-methylurea
CID 3032104
1,1-diethylurea;methanol
CID 88508313
3-[ethyl(nitroso)amino]propanamide
CID 172967454
sodium;1,1-diethylurea;hydride
CID 173115035
1-methyl-1-nitrosourea;nitrous amide
CID 87568751
N-amino-N-ethylnitrous amide
CID 23266213
N-nitroso-N-octadecylacetamide
CID 172967572
2-[(2-amino-2-oxoethyl)-nitrosoamino]acetamide
CID 172967660
N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide
CID 171380411

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-nitrosourea?
The IUPAC name of 1-ethyl-1-nitrosourea (CID 159023173) is 1-ethyl-1-nitrosourea.
What is the SMILES notation for 1-ethyl-1-nitrosourea?
The canonical SMILES for 1-ethyl-1-nitrosourea is CCN(N=O)C(N)=O.CCN(N=O)C(N)=O.
What is the InChIKey of 1-ethyl-1-nitrosourea?
The InChIKey is JTYNCDFTNAAKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7N3O2/c2*1-2-6(5-8)3(4)7/h2*2H2,1H3,(H2,4,7).
What are the key properties of 1-ethyl-1-nitrosourea?
1-ethyl-1-nitrosourea has a molecular weight of 234.22 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-nitrosourea is sourced from PubChem (CID 159023173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).