methyl 2-[2-cyanoethyl(nitro)amino]acetate

C6H9N3O4 — CID 134994336

IUPACmethyl 2-[2-cyanoethyl(nitro)amino]acetate
SMILESCOC(=O)CN(CCC#N)[N+](=O)[O-]
InChIInChI=1S/C6H9N3O4/c1-13-6(10)5-8(9(11)12)4-2-3-7/h2,4-5H2,1H3
InChIKeyOLHSLAFAWJAOCK-UHFFFAOYSA-N
MW187.15 g/mol
LogP-0.43
Rot. Bonds5

About methyl 2-[2-cyanoethyl(nitro)amino]acetate

methyl 2-[2-cyanoethyl(nitro)amino]acetate (PubChem CID 134994336) has the molecular formula C6H9N3O4 and a molecular weight of 187.15 g/mol. Its IUPAC name is methyl 2-[2-cyanoethyl(nitro)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-cyanoethyl(nitro)amino]acetate
PubChem CID134994336
Molecular FormulaC6H9N3O4
Molecular Weight187.15 g/mol
Exact Mass187.06
IUPAC Namemethyl 2-[2-cyanoethyl(nitro)amino]acetate
SMILESCOC(=O)CN(CCC#N)[N+](=O)[O-]
InChIInChI=1S/C6H9N3O4/c1-13-6(10)5-8(9(11)12)4-2-3-7/h2,4-5H2,1H3
InChIKeyOLHSLAFAWJAOCK-UHFFFAOYSA-N
XLogP-0.43
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

N-(2-cyanoethyl)-N-(trideuteriomethyl)nitramide
CID 167995511
2-cyanoethyl-(2-methoxy-2-oxoethyl)azanium nitrate
CID 134897154
methyl 2-[amino(cyanomethyl)amino]acetate
CID 129156332
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
methyl 4-[2-cyanoethyl(2-methoxyethyl)amino]butanoate
CID 63285080
methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate
CID 61460452
methyl 16-cyanohexadecanoate
CID 86171484
methyl 2-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 65498072
methyl 2-[bis(2,2-dinitropropyl)amino]acetate
CID 23314308
methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
CID 64689982
ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
CID 124926429
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyanoethyl(nitro)amino]acetate?
The IUPAC name of methyl 2-[2-cyanoethyl(nitro)amino]acetate (CID 134994336) is methyl 2-[2-cyanoethyl(nitro)amino]acetate.
What is the SMILES notation for methyl 2-[2-cyanoethyl(nitro)amino]acetate?
The canonical SMILES for methyl 2-[2-cyanoethyl(nitro)amino]acetate is COC(=O)CN(CCC#N)[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-cyanoethyl(nitro)amino]acetate?
The InChIKey is OLHSLAFAWJAOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-13-6(10)5-8(9(11)12)4-2-3-7/h2,4-5H2,1H3.
What are the key properties of methyl 2-[2-cyanoethyl(nitro)amino]acetate?
methyl 2-[2-cyanoethyl(nitro)amino]acetate has a molecular weight of 187.15 g/mol, XLogP of -0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyanoethyl(nitro)amino]acetate is sourced from PubChem (CID 134994336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).