ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate

C12H12N2O5 — CID 11086625

IUPACethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
SMILESCCOC(=O)C(C#N)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-3-19-12(15)10(7-13)9-5-4-8(18-2)6-11(9)14(16)17/h4-6,10H,3H2,1-2H3
InChIKeyPHIBLMQEMMBXDX-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.77
Rot. Bonds5

About ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate

ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate (PubChem CID 11086625) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
PubChem CID11086625
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
SMILESCCOC(=O)C(C#N)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-3-19-12(15)10(7-13)9-5-4-8(18-2)6-11(9)14(16)17/h4-6,10H,3H2,1-2H3
InChIKeyPHIBLMQEMMBXDX-UHFFFAOYSA-N
XLogP1.77
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.77
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

sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
CID 122508090
(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
CID 144958620
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
ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
CID 144568398
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate (CID 11086625) is ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate is CCOC(=O)C(C#N)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate?
The InChIKey is PHIBLMQEMMBXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-3-19-12(15)10(7-13)9-5-4-8(18-2)6-11(9)14(16)17/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate?
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate has a molecular weight of 264.24 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate is sourced from PubChem (CID 11086625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).