dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate

C13H14N2O7 — CID 168569594

IUPACdimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(OC)ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H14N2O7/c1-20-8-4-5-11(15(18)19)9(6-8)14-10(13(17)22-3)7-12(16)21-2/h4-7,14H,1-3H3/b10-7+
InChIKeyFGRXQCPIQBVAPE-JXMROGBWSA-N
MW310.26 g/mol
LogP1.25
Rot. Bonds6

About dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate

dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate (PubChem CID 168569594) has the molecular formula C13H14N2O7 and a molecular weight of 310.26 g/mol. Its IUPAC name is dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
PubChem CID168569594
Molecular FormulaC13H14N2O7
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Namedimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(OC)ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H14N2O7/c1-20-8-4-5-11(15(18)19)9(6-8)14-10(13(17)22-3)7-12(16)21-2/h4-7,14H,1-3H3/b10-7+
InChIKeyFGRXQCPIQBVAPE-JXMROGBWSA-N
XLogP1.25
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.25
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

dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate
CID 168569970
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
propyl N-(5-methoxy-2-nitrophenyl)carbamate
CID 3109726
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
CID 168566831
dimethyl (E)-2-[2-chloro-3-nitro-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567278
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
CID 113414919

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate (CID 168569594) is dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(OC)ccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate?
The InChIKey is FGRXQCPIQBVAPE-JXMROGBWSA-N. The full InChI is InChI=1S/C13H14N2O7/c1-20-8-4-5-11(15(18)19)9(6-8)14-10(13(17)22-3)7-12(16)21-2/h4-7,14H,1-3H3/b10-7+.
What are the key properties of dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate?
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate has a molecular weight of 310.26 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate is sourced from PubChem (CID 168569594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).