dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate

C14H16N2O7 — CID 168567466

IUPACdimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
SMILESCCOc1cc(N/C(=C/C(=O)OC)C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O7/c1-4-23-12-7-9(5-6-11(12)16(19)20)15-10(14(18)22-3)8-13(17)21-2/h5-8,15H,4H2,1-3H3/b10-8+
InChIKeyAWSQKTUABICWDB-CSKARUKUSA-N
MW324.29 g/mol
LogP1.64
Rot. Bonds7

About dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate

dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate (PubChem CID 168567466) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
PubChem CID168567466
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Namedimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
SMILESCCOc1cc(N/C(=C/C(=O)OC)C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O7/c1-4-23-12-7-9(5-6-11(12)16(19)20)15-10(14(18)22-3)8-13(17)21-2/h5-8,15H,4H2,1-3H3/b10-8+
InChIKeyAWSQKTUABICWDB-CSKARUKUSA-N
XLogP1.64
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
CID 168566831
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 126834831
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate (CID 168567466) is dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate is CCOc1cc(N/C(=C/C(=O)OC)C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate?
The InChIKey is AWSQKTUABICWDB-CSKARUKUSA-N. The full InChI is InChI=1S/C14H16N2O7/c1-4-23-12-7-9(5-6-11(12)16(19)20)15-10(14(18)22-3)8-13(17)21-2/h5-8,15H,4H2,1-3H3/b10-8+.
What are the key properties of dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate?
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate has a molecular weight of 324.29 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate is sourced from PubChem (CID 168567466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).