1-(4-methoxybutyl)-1-nitrosourea

C6H13N3O3 — CID 13445105

IUPAC1-(4-methoxybutyl)-1-nitrosourea
SMILESCOCCCCN(N=O)C(N)=O
InChIInChI=1S/C6H13N3O3/c1-12-5-3-2-4-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)
InChIKeyQECOTNIQHXLMBP-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.48
Rot. Bonds6

About 1-(4-methoxybutyl)-1-nitrosourea

1-(4-methoxybutyl)-1-nitrosourea (PubChem CID 13445105) has the molecular formula C6H13N3O3 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-1-nitrosourea.

Molecular Properties

Compound Name1-(4-methoxybutyl)-1-nitrosourea
PubChem CID13445105
Molecular FormulaC6H13N3O3
Molecular Weight175.19 g/mol
Exact Mass175.10
IUPAC Name1-(4-methoxybutyl)-1-nitrosourea
SMILESCOCCCCN(N=O)C(N)=O
InChIInChI=1S/C6H13N3O3/c1-12-5-3-2-4-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)
InChIKeyQECOTNIQHXLMBP-UHFFFAOYSA-N
XLogP0.48
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypropyl)-1-sulfanylurea
CID 57174396
1-ethyl-1-nitrosourea
CID 159023173
4-methoxybutanamide
CID 22414177
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
4-methoxybutanamide;hydrochloride
CID 141117964
2-[2-hydroxyethyl(5-methoxypentyl)amino]ethanol
CID 146845725
2-[4-methoxybutyl(methyl)amino]ethanol
CID 115634030
methane;4-methoxybutyl acetate
CID 160669604
5-(3-methoxypropoxy)pentanamide
CID 135179275
1-(2-hydroxy-3-methoxypropyl)-1-(3-methoxypropyl)urea
CID 163553522
2-[3-(4-methoxybutoxy)propoxy]acetamide
CID 142367848
N-nitroso-N-octadecylacetamide
CID 172967572

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-1-nitrosourea?
The IUPAC name of 1-(4-methoxybutyl)-1-nitrosourea (CID 13445105) is 1-(4-methoxybutyl)-1-nitrosourea.
What is the SMILES notation for 1-(4-methoxybutyl)-1-nitrosourea?
The canonical SMILES for 1-(4-methoxybutyl)-1-nitrosourea is COCCCCN(N=O)C(N)=O.
What is the InChIKey of 1-(4-methoxybutyl)-1-nitrosourea?
The InChIKey is QECOTNIQHXLMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O3/c1-12-5-3-2-4-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10).
What are the key properties of 1-(4-methoxybutyl)-1-nitrosourea?
1-(4-methoxybutyl)-1-nitrosourea has a molecular weight of 175.19 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-1-nitrosourea is sourced from PubChem (CID 13445105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).