(E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)

C30H30N6O12 — CID 139062931

IUPAC(E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C13H13N3O4.C4H4O4/c2*1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2*2-6,9H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyHROUGHZJOFDPHM-WXXKFALUSA-N
MW666.60 g/mol
LogP3.63
Rot. Bonds12

About (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)

(E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) (PubChem CID 139062931) has the molecular formula C30H30N6O12 and a molecular weight of 666.60 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
PubChem CID139062931
Molecular FormulaC30H30N6O12
Molecular Weight666.60 g/mol
Exact Mass666.19
IUPAC Name(E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C13H13N3O4.C4H4O4/c2*1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2*2-6,9H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyHROUGHZJOFDPHM-WXXKFALUSA-N
XLogP3.63
TPSA249.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?
The IUPAC name of (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) (CID 139062931) is (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?
The InChIKey is HROUGHZJOFDPHM-WXXKFALUSA-N. The full InChI is InChI=1S/2C13H13N3O4.C4H4O4/c2*1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2*2-6,9H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?
(E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) has a molecular weight of 666.60 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) is sourced from PubChem (CID 139062931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).