1-methyl-3-nitroso-1-phenylurea

C8H9N3O2 — CID 21116436

IUPAC1-methyl-3-nitroso-1-phenylurea
SMILESCN(C(=O)NN=O)c1ccccc1
InChIInChI=1S/C8H9N3O2/c1-11(8(12)9-10-13)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,12,13)
InChIKeyOKMSYLBQHLHZHB-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.51
Rot. Bonds2

About 1-methyl-3-nitroso-1-phenylurea

1-methyl-3-nitroso-1-phenylurea (PubChem CID 21116436) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 1-methyl-3-nitroso-1-phenylurea.

Molecular Properties

Compound Name1-methyl-3-nitroso-1-phenylurea
PubChem CID21116436
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name1-methyl-3-nitroso-1-phenylurea
SMILESCN(C(=O)NN=O)c1ccccc1
InChIInChI=1S/C8H9N3O2/c1-11(8(12)9-10-13)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,12,13)
InChIKeyOKMSYLBQHLHZHB-UHFFFAOYSA-N
XLogP1.51
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.51
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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Related Compounds

3-ethenyl-1-methyl-1-phenylurea
CID 108909168
1-methyl-3-(2-methylprop-1-enyl)-1-phenylurea
CID 108909905
2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
CID 61187226
N-[methyl(phenyl)carbamoyl]furan-2-carboxamide
CID 110866312
3-(4-aminophenyl)-1-methyl-1-phenylurea
CID 43468906
3-(1-aminopropan-2-yl)-1-methyl-1-phenylurea
CID 82507336
1-methyl-1-phenyl-3-(2,4,6-trimethylphenyl)urea
CID 108991139
3-[(3-chlorophenyl)methyl]-1-methyl-1-phenylurea
CID 110301228
3,3,3-trifluoro-2-methyl-2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
CID 79798429
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
1-methyl-3-[(E)-2-methylbut-1-enyl]-1-phenylurea
CID 108914323
1,3-dimethyl-1-phenyl-3-sulfanylurea
CID 88793984

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitroso-1-phenylurea?
The IUPAC name of 1-methyl-3-nitroso-1-phenylurea (CID 21116436) is 1-methyl-3-nitroso-1-phenylurea.
What is the SMILES notation for 1-methyl-3-nitroso-1-phenylurea?
The canonical SMILES for 1-methyl-3-nitroso-1-phenylurea is CN(C(=O)NN=O)c1ccccc1.
What is the InChIKey of 1-methyl-3-nitroso-1-phenylurea?
The InChIKey is OKMSYLBQHLHZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-11(8(12)9-10-13)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,12,13).
What are the key properties of 1-methyl-3-nitroso-1-phenylurea?
1-methyl-3-nitroso-1-phenylurea has a molecular weight of 179.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitroso-1-phenylurea is sourced from PubChem (CID 21116436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).