ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate

C14H15N3O6 — CID 122508090

IUPACethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1cc(OC)c(NC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O6/c1-4-23-14(19)10(7-15)9-5-13(22-3)11(16-8(2)18)6-12(9)17(20)21/h5-6,10H,4H2,1-3H3,(H,16,18)
InChIKeyRQAYEIJPKXVFHL-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.73
Rot. Bonds6

About ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate

ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate (PubChem CID 122508090) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
PubChem CID122508090
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Nameethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1cc(OC)c(NC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O6/c1-4-23-14(19)10(7-15)9-5-13(22-3)11(16-8(2)18)6-12(9)17(20)21/h5-6,10H,4H2,1-3H3,(H,16,18)
InChIKeyRQAYEIJPKXVFHL-UHFFFAOYSA-N
XLogP1.73
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
CID 144568398
ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 26435273
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate (CID 122508090) is ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate is CCOC(=O)C(C#N)c1cc(OC)c(NC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate?
The InChIKey is RQAYEIJPKXVFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-4-23-14(19)10(7-15)9-5-13(22-3)11(16-8(2)18)6-12(9)17(20)21/h5-6,10H,4H2,1-3H3,(H,16,18).
What are the key properties of ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate?
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate has a molecular weight of 321.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate is sourced from PubChem (CID 122508090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).