ethyl 2-(5-cyano-2-nitroanilino)acetate

C11H11N3O4 — CID 104713478

IUPACethyl 2-(5-cyano-2-nitroanilino)acetate
SMILESCCOC(=O)CNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c1-2-18-11(15)7-13-9-5-8(6-12)3-4-10(9)14(16)17/h3-5,13H,2,7H2,1H3
InChIKeyBKLHKTZGYBLQPX-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.44
Rot. Bonds5

About ethyl 2-(5-cyano-2-nitroanilino)acetate

ethyl 2-(5-cyano-2-nitroanilino)acetate (PubChem CID 104713478) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is ethyl 2-(5-cyano-2-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-2-nitroanilino)acetate
PubChem CID104713478
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Nameethyl 2-(5-cyano-2-nitroanilino)acetate
SMILESCCOC(=O)CNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c1-2-18-11(15)7-13-9-5-8(6-12)3-4-10(9)14(16)17/h3-5,13H,2,7H2,1H3
InChIKeyBKLHKTZGYBLQPX-UHFFFAOYSA-N
XLogP1.44
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.44
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

3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
4-nitro-3-(propylamino)benzonitrile
CID 115763494
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
CID 70196275
2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-2-nitroanilino)acetate?
The IUPAC name of ethyl 2-(5-cyano-2-nitroanilino)acetate (CID 104713478) is ethyl 2-(5-cyano-2-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-2-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(5-cyano-2-nitroanilino)acetate is CCOC(=O)CNc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-cyano-2-nitroanilino)acetate?
The InChIKey is BKLHKTZGYBLQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-18-11(15)7-13-9-5-8(6-12)3-4-10(9)14(16)17/h3-5,13H,2,7H2,1H3.
What are the key properties of ethyl 2-(5-cyano-2-nitroanilino)acetate?
ethyl 2-(5-cyano-2-nitroanilino)acetate has a molecular weight of 249.23 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-2-nitroanilino)acetate is sourced from PubChem (CID 104713478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).