ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate

C15H18N2O6 — CID 15207830

IUPACethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
SMILESCCOC(=O)C(C#N)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H18N2O6/c1-4-23-15(18)11(8-16)12(9-17(19)20)10-5-6-13(21-2)14(7-10)22-3/h5-7,11-12H,4,9H2,1-3H3
InChIKeyQNXJQCUKTRLSQZ-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.77
Rot. Bonds8

About ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate

ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate (PubChem CID 15207830) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
PubChem CID15207830
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Nameethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
SMILESCCOC(=O)C(C#N)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H18N2O6/c1-4-23-15(18)11(8-16)12(9-17(19)20)10-5-6-13(21-2)14(7-10)22-3/h5-7,11-12H,4,9H2,1-3H3
InChIKeyQNXJQCUKTRLSQZ-UHFFFAOYSA-N
XLogP1.77
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
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

dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate
CID 10868456
ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 15853140
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
CID 42656821
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate?
The IUPAC name of ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate (CID 15207830) is ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate?
The canonical SMILES for ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate is CCOC(=O)C(C#N)C(C[N+](=O)[O-])c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate?
The InChIKey is QNXJQCUKTRLSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-4-23-15(18)11(8-16)12(9-17(19)20)10-5-6-13(21-2)14(7-10)22-3/h5-7,11-12H,4,9H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate?
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate has a molecular weight of 322.32 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate is sourced from PubChem (CID 15207830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).