dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate

C12H10N4O7 — CID 168567266

IUPACdimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c([N+](=O)[O-])ccc2nonc12)C(=O)OC
InChIInChI=1S/C12H10N4O7/c1-21-9(17)5-7(12(18)22-2)13-11-8(16(19)20)4-3-6-10(11)15-23-14-6/h3-5,13H,1-2H3/b7-5+
InChIKeyLGIFXHMFECDQJR-FNORWQNLSA-N
MW322.23 g/mol
LogP0.77
Rot. Bonds5

About dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate

dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate (PubChem CID 168567266) has the molecular formula C12H10N4O7 and a molecular weight of 322.23 g/mol. Its IUPAC name is dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
PubChem CID168567266
Molecular FormulaC12H10N4O7
Molecular Weight322.23 g/mol
Exact Mass322.05
IUPAC Namedimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c([N+](=O)[O-])ccc2nonc12)C(=O)OC
InChIInChI=1S/C12H10N4O7/c1-21-9(17)5-7(12(18)22-2)13-11-8(16(19)20)4-3-6-10(11)15-23-14-6/h3-5,13H,1-2H3/b7-5+
InChIKeyLGIFXHMFECDQJR-FNORWQNLSA-N
XLogP0.77
TPSA146.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
CID 168569922
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
N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15998893
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
CID 168566831
dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
CID 168569373
dimethyl (E)-2-[4-iodo-2-nitro-6-(trifluoromethoxy)anilino]but-2-enedioate
CID 168567920
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
CID 168567315

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate (CID 168567266) is dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1c([N+](=O)[O-])ccc2nonc12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate?
The InChIKey is LGIFXHMFECDQJR-FNORWQNLSA-N. The full InChI is InChI=1S/C12H10N4O7/c1-21-9(17)5-7(12(18)22-2)13-11-8(16(19)20)4-3-6-10(11)15-23-14-6/h3-5,13H,1-2H3/b7-5+.
What are the key properties of dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate has a molecular weight of 322.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate is sourced from PubChem (CID 168567266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).