dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate

C13H14N2O7 — CID 168569922

IUPACdimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(CO)cccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H14N2O7/c1-21-11(17)6-9(13(18)22-2)14-12-8(7-16)4-3-5-10(12)15(19)20/h3-6,14,16H,7H2,1-2H3/b9-6+
InChIKeyCYEPKASQANYZQL-RMKNXTFCSA-N
MW310.26 g/mol
LogP0.73
Rot. Bonds6

About dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate

dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate (PubChem CID 168569922) has the molecular formula C13H14N2O7 and a molecular weight of 310.26 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
PubChem CID168569922
Molecular FormulaC13H14N2O7
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Namedimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(CO)cccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H14N2O7/c1-21-11(17)6-9(13(18)22-2)14-12-8(7-16)4-3-5-10(12)15(19)20/h3-6,14,16H,7H2,1-2H3/b9-6+
InChIKeyCYEPKASQANYZQL-RMKNXTFCSA-N
XLogP0.73
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
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-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
CID 168567266
dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate
CID 11449676
dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168567920
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
methanol;(2-nitrophenyl)methanol
CID 70046885
N-(2-hydroxy-6-nitrophenyl)-3-oxobutanamide
CID 107681107
(2-nitrophenyl)methanol
CID 11923

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate (CID 168569922) is dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(CO)cccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate?
The InChIKey is CYEPKASQANYZQL-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H14N2O7/c1-21-11(17)6-9(13(18)22-2)14-12-8(7-16)4-3-5-10(12)15(19)20/h3-6,14,16H,7H2,1-2H3/b9-6+.
What are the key properties of dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate?
dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate has a molecular weight of 310.26 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate is sourced from PubChem (CID 168569922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).