ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate

C13H14N2O5 — CID 72943160

IUPACethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
SMILESCCOC(=O)CC(C#N)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-3-20-13(16)6-9(8-14)11-5-4-10(19-2)7-12(11)15(17)18/h4-5,7,9H,3,6H2,1-2H3
InChIKeyYRAWVSGRVRXHPT-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate

ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate (PubChem CID 72943160) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
PubChem CID72943160
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
SMILESCCOC(=O)CC(C#N)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5/c1-3-20-13(16)6-9(8-14)11-5-4-10(19-2)7-12(11)15(17)18/h4-5,7,9H,3,6H2,1-2H3
InChIKeyYRAWVSGRVRXHPT-UHFFFAOYSA-N
XLogP2.16
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.16
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-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
CID 144958620
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 26435273
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile
CID 15179574
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate (CID 72943160) is ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate is CCOC(=O)CC(C#N)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate?
The InChIKey is YRAWVSGRVRXHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-20-13(16)6-9(8-14)11-5-4-10(19-2)7-12(11)15(17)18/h4-5,7,9H,3,6H2,1-2H3.
What are the key properties of ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate?
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate has a molecular weight of 278.26 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate is sourced from PubChem (CID 72943160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).