1-methyl-3-(2-methylpropyl)-1-nitrosourea

C6H13N3O2 — CID 119097965

IUPAC1-methyl-3-(2-methylpropyl)-1-nitrosourea
SMILESCC(C)CNC(=O)N(C)N=O
InChIInChI=1S/C6H13N3O2/c1-5(2)4-7-6(10)9(3)8-11/h5H,4H2,1-3H3,(H,7,10)
InChIKeyRASQHXVEBBOONW-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.97
Rot. Bonds3

About 1-methyl-3-(2-methylpropyl)-1-nitrosourea

1-methyl-3-(2-methylpropyl)-1-nitrosourea (PubChem CID 119097965) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-1-nitrosourea.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-1-nitrosourea
PubChem CID119097965
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name1-methyl-3-(2-methylpropyl)-1-nitrosourea
SMILESCC(C)CNC(=O)N(C)N=O
InChIInChI=1S/C6H13N3O2/c1-5(2)4-7-6(10)9(3)8-11/h5H,4H2,1-3H3,(H,7,10)
InChIKeyRASQHXVEBBOONW-UHFFFAOYSA-N
XLogP0.97
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.97
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

1-hydroxy-1-methyl-3-(2-methylpropyl)urea
CID 55286879
1-methyl-3-[[methyl(nitroso)carbamoyl]amino]-1-nitrosourea
CID 19701
3-[(2R)-2-[(2R,3R,4R,5S)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-1-methyl-1-nitrosourea
CID 54400954
2-(dimethylamino)-N-(2-methylpropyl)acetamide
CID 20735570
4-[methyl(2-methylpropylcarbamoyl)amino]butanoic acid
CID 43151937
ethane;N-(2-methylpropyl)acetamide
CID 142232237
2-methylpropan-1-amine;N-(2-methylpropyl)acetamide
CID 161466003
3-[(2S)-2-hydroxypropyl]-1,1-dimethylurea
CID 83038984
2-[2,3-dimethylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 64599223
3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea
CID 22816411
1-(diaminomethylidene)-3-(2-methylpropyl)urea
CID 18722015
2-(3-methylpentan-2-ylamino)-N-(2-methylpropyl)propanamide
CID 61463653

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-1-nitrosourea?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-1-nitrosourea (CID 119097965) is 1-methyl-3-(2-methylpropyl)-1-nitrosourea.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-1-nitrosourea?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-1-nitrosourea is CC(C)CNC(=O)N(C)N=O.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-1-nitrosourea?
The InChIKey is RASQHXVEBBOONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-5(2)4-7-6(10)9(3)8-11/h5H,4H2,1-3H3,(H,7,10).
What are the key properties of 1-methyl-3-(2-methylpropyl)-1-nitrosourea?
1-methyl-3-(2-methylpropyl)-1-nitrosourea has a molecular weight of 159.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-1-nitrosourea is sourced from PubChem (CID 119097965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).