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

C12H13N3O4 — CID 104714079

IUPACethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
SMILESCCOC(=O)CN(C)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-3-19-12(16)8-14(2)11-6-9(7-13)4-5-10(11)15(17)18/h4-6H,3,8H2,1-2H3
InChIKeyLAERNRCOIHBPCB-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.47
Rot. Bonds5

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

ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate (PubChem CID 104714079) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
PubChem CID104714079
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nameethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
SMILESCCOC(=O)CN(C)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-3-19-12(16)8-14(2)11-6-9(7-13)4-5-10(11)15(17)18/h4-6H,3,8H2,1-2H3
InChIKeyLAERNRCOIHBPCB-UHFFFAOYSA-N
XLogP1.47
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
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 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide
CID 133478185
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile
CID 107203501
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152
ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
CID 114901626
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
ethyl 2-(4-cyano-N-ethyl-2-methylanilino)acetate
CID 55031101
ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate
CID 70527795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate?
The IUPAC name of ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate (CID 104714079) is ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate is CCOC(=O)CN(C)c1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate?
The InChIKey is LAERNRCOIHBPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-19-12(16)8-14(2)11-6-9(7-13)4-5-10(11)15(17)18/h4-6H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate?
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate has a molecular weight of 263.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate is sourced from PubChem (CID 104714079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).