methyl 2-[carbamoyl(nitroso)amino]propanoate

C5H9N3O4 — CID 21122077

IUPACmethyl 2-[carbamoyl(nitroso)amino]propanoate
SMILESCOC(=O)C(C)N(N=O)C(N)=O
InChIInChI=1S/C5H9N3O4/c1-3(4(9)12-2)8(7-11)5(6)10/h3H,1-2H3,(H2,6,10)
InChIKeyIKGOKRNKFZJQGG-UHFFFAOYSA-N
MW175.14 g/mol
LogP-0.39
Rot. Bonds3

About methyl 2-[carbamoyl(nitroso)amino]propanoate

methyl 2-[carbamoyl(nitroso)amino]propanoate (PubChem CID 21122077) has the molecular formula C5H9N3O4 and a molecular weight of 175.14 g/mol. Its IUPAC name is methyl 2-[carbamoyl(nitroso)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[carbamoyl(nitroso)amino]propanoate
PubChem CID21122077
Molecular FormulaC5H9N3O4
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Namemethyl 2-[carbamoyl(nitroso)amino]propanoate
SMILESCOC(=O)C(C)N(N=O)C(N)=O
InChIInChI=1S/C5H9N3O4/c1-3(4(9)12-2)8(7-11)5(6)10/h3H,1-2H3,(H2,6,10)
InChIKeyIKGOKRNKFZJQGG-UHFFFAOYSA-N
XLogP-0.39
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[carbamoyl(nitroso)amino]propanoate?
The IUPAC name of methyl 2-[carbamoyl(nitroso)amino]propanoate (CID 21122077) is methyl 2-[carbamoyl(nitroso)amino]propanoate.
What is the SMILES notation for methyl 2-[carbamoyl(nitroso)amino]propanoate?
The canonical SMILES for methyl 2-[carbamoyl(nitroso)amino]propanoate is COC(=O)C(C)N(N=O)C(N)=O.
What is the InChIKey of methyl 2-[carbamoyl(nitroso)amino]propanoate?
The InChIKey is IKGOKRNKFZJQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4/c1-3(4(9)12-2)8(7-11)5(6)10/h3H,1-2H3,(H2,6,10).
What are the key properties of methyl 2-[carbamoyl(nitroso)amino]propanoate?
methyl 2-[carbamoyl(nitroso)amino]propanoate has a molecular weight of 175.14 g/mol, XLogP of -0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[carbamoyl(nitroso)amino]propanoate is sourced from PubChem (CID 21122077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).