ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate

C13H13N3O5 — CID 11694968

IUPACethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1ccc(NC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-3-21-13(18)11(7-14)10-5-4-9(15-8(2)17)6-12(10)16(19)20/h4-6,11H,3H2,1-2H3,(H,15,17)
InChIKeyROZIAAWKNRXAHB-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate

ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate (PubChem CID 11694968) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
PubChem CID11694968
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1ccc(NC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-3-21-13(18)11(7-14)10-5-4-9(15-8(2)17)6-12(10)16(19)20/h4-6,11H,3H2,1-2H3,(H,15,17)
InChIKeyROZIAAWKNRXAHB-UHFFFAOYSA-N
XLogP1.72
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.72
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 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
CID 144568398
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
CID 122508090
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
2-cyano-2-(4-methyl-2-nitrophenyl)acetic acid
CID 69089750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate (CID 11694968) is ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate is CCOC(=O)C(C#N)c1ccc(NC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate?
The InChIKey is ROZIAAWKNRXAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-21-13(18)11(7-14)10-5-4-9(15-8(2)17)6-12(10)16(19)20/h4-6,11H,3H2,1-2H3,(H,15,17).
What are the key properties of ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate?
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate has a molecular weight of 291.26 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate is sourced from PubChem (CID 11694968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).