ethyl 3-(3-cyano-2-nitroanilino)propanoate

C12H13N3O4 — CID 113444888

IUPACethyl 3-(3-cyano-2-nitroanilino)propanoate
SMILESCCOC(=O)CCNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-2-19-11(16)6-7-14-10-5-3-4-9(8-13)12(10)15(17)18/h3-5,14H,2,6-7H2,1H3
InChIKeyHMQLOCUIYQPCQW-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.83
Rot. Bonds6

About ethyl 3-(3-cyano-2-nitroanilino)propanoate

ethyl 3-(3-cyano-2-nitroanilino)propanoate (PubChem CID 113444888) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl 3-(3-cyano-2-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-cyano-2-nitroanilino)propanoate
PubChem CID113444888
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nameethyl 3-(3-cyano-2-nitroanilino)propanoate
SMILESCCOC(=O)CCNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-2-19-11(16)6-7-14-10-5-3-4-9(8-13)12(10)15(17)18/h3-5,14H,2,6-7H2,1H3
InChIKeyHMQLOCUIYQPCQW-UHFFFAOYSA-N
XLogP1.83
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 104717890
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033
ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
CID 104720161
ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
CID 22181355
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyano-2-nitroanilino)propanoate?
The IUPAC name of ethyl 3-(3-cyano-2-nitroanilino)propanoate (CID 113444888) is ethyl 3-(3-cyano-2-nitroanilino)propanoate.
What is the SMILES notation for ethyl 3-(3-cyano-2-nitroanilino)propanoate?
The canonical SMILES for ethyl 3-(3-cyano-2-nitroanilino)propanoate is CCOC(=O)CCNc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(3-cyano-2-nitroanilino)propanoate?
The InChIKey is HMQLOCUIYQPCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-2-19-11(16)6-7-14-10-5-3-4-9(8-13)12(10)15(17)18/h3-5,14H,2,6-7H2,1H3.
What are the key properties of ethyl 3-(3-cyano-2-nitroanilino)propanoate?
ethyl 3-(3-cyano-2-nitroanilino)propanoate has a molecular weight of 263.25 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyano-2-nitroanilino)propanoate is sourced from PubChem (CID 113444888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).