3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea

C5H9N9O7 — CID 161198446

IUPAC3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea
SMILESCN(N=O)C(=O)NC(N)=O.O=NNC(=O)NC(=O)NN=O
InChIInChI=1S/C3H6N4O3.C2H3N5O4/c1-7(6-10)3(9)5-2(4)8;8-1(4-6-10)3-2(9)5-7-11/h1H3,(H3,4,5,8,9);(H3,3,4,5,8,9,10,11)
InChIKeyUUQXNEKEMSBUPG-UHFFFAOYSA-N
MW307.18 g/mol
LogP-1.25
Rot. Bonds3

About 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea

3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea (PubChem CID 161198446) has the molecular formula C5H9N9O7 and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea.

Molecular Properties

Compound Name3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea
PubChem CID161198446
Molecular FormulaC5H9N9O7
Molecular Weight307.18 g/mol
Exact Mass307.06
IUPAC Name3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea
SMILESCN(N=O)C(=O)NC(N)=O.O=NNC(=O)NC(=O)NN=O
InChIInChI=1S/C3H6N4O3.C2H3N5O4/c1-7(6-10)3(9)5-2(4)8;8-1(4-6-10)3-2(9)5-7-11/h1H3,(H3,4,5,8,9);(H3,3,4,5,8,9,10,11)
InChIKeyUUQXNEKEMSBUPG-UHFFFAOYSA-N
XLogP-1.25
TPSA233.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-methyl-3-[[methyl(nitroso)carbamoyl]amino]-1-nitrosourea
CID 19701
1-methyl-1-nitrosourea;nitrous amide
CID 87568751
sodium;1-amino-3-methylurea;1,3-dimethyl-1-nitrosourea;1,3-dimethylurea;hydrazine;nitrite
CID 158698229
ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate
CID 152749867
(N,N,N'-trimethylcarbamimidoyl)urea
CID 163885409
1-hydrazinyl-3-nitrosourea
CID 90211659
methyl 2-[[methyl(nitroso)carbamoyl]amino]acetate
CID 86113020
3-amino-N-carbamoyl-2-methylprop-2-enamide
CID 155928086
3-[(4S,5S)-1,3-dimethyl-5-[[methyl(nitroso)carbamoyl]amino]-2-oxoimidazolidin-4-yl]-1-methyl-1-nitrosourea
CID 39057875
sodium;1-bromo-3-carbamoylurea;hydride
CID 174408388
1-carbamoyl-3-(dihydroxyamino)urea
CID 3930640
CID 174966153
CID 174966153

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea?
The IUPAC name of 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea (CID 161198446) is 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea.
What is the SMILES notation for 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea?
The canonical SMILES for 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea is CN(N=O)C(=O)NC(N)=O.O=NNC(=O)NC(=O)NN=O.
What is the InChIKey of 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea?
The InChIKey is UUQXNEKEMSBUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O3.C2H3N5O4/c1-7(6-10)3(9)5-2(4)8;8-1(4-6-10)3-2(9)5-7-11/h1H3,(H3,4,5,8,9);(H3,3,4,5,8,9,10,11).
What are the key properties of 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea?
3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea has a molecular weight of 307.18 g/mol, XLogP of -1.25, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-1-methyl-1-nitrosourea;1-nitroso-3-(nitrosocarbamoyl)urea is sourced from PubChem (CID 161198446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).