bis((Z)-2-methylbut-2-enedioic acid);phenazine

C22H20N2O8 — CID 139195558

IUPACbis((Z)-2-methylbut-2-enedioic acid);phenazine
SMILESC/C(=C/C(=O)O)C(=O)O.C/C(=C/C(=O)O)C(=O)O.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.2C5H6O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-3(5(8)9)2-4(6)7/h1-8H;2*2H,1H3,(H,6,7)(H,8,9)/b;2*3-2-
InChIKeyUYBFAVDWLLEMNE-GTELMCBOSA-N
MW440.41 g/mol
LogP2.99
Rot. Bonds4

About bis((Z)-2-methylbut-2-enedioic acid);phenazine

bis((Z)-2-methylbut-2-enedioic acid);phenazine (PubChem CID 139195558) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is bis((Z)-2-methylbut-2-enedioic acid);phenazine.

Molecular Properties

Compound Namebis((Z)-2-methylbut-2-enedioic acid);phenazine
PubChem CID139195558
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Namebis((Z)-2-methylbut-2-enedioic acid);phenazine
SMILESC/C(=C/C(=O)O)C(=O)O.C/C(=C/C(=O)O)C(=O)O.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.2C5H6O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-3(5(8)9)2-4(6)7/h1-8H;2*2H,1H3,(H,6,7)(H,8,9)/b;2*3-2-
InChIKeyUYBFAVDWLLEMNE-GTELMCBOSA-N
XLogP2.99
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate
CID 134999348
Phenazine decanoate
CID 129717550
Phenazine succinic acid
CID 139195559
Phenazine fumaric acid
CID 20446339
Benzo[c]phenazin-3-one
CID 129787996
Phenazine mesaconic acid
CID 139195556
Phenazine bis(maleic acid)
CID 139195557
Phenazine bis(glutaric acid)
CID 139195560
(E)-2-methylbut-2-enedioic acid;phenazine;hydrate
CID 139196710
Phenazine;bis(prop-2-ynoic acid)
CID 168352674
(E)-3-(3-phenylquinoxalin-2-yl)prop-2-enoic acid
CID 5966984
(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
CID 10409986

Frequently Asked Questions

What is the IUPAC name of bis((Z)-2-methylbut-2-enedioic acid);phenazine?
The IUPAC name of bis((Z)-2-methylbut-2-enedioic acid);phenazine (CID 139195558) is bis((Z)-2-methylbut-2-enedioic acid);phenazine.
What is the SMILES notation for bis((Z)-2-methylbut-2-enedioic acid);phenazine?
The canonical SMILES for bis((Z)-2-methylbut-2-enedioic acid);phenazine is C/C(=C/C(=O)O)C(=O)O.C/C(=C/C(=O)O)C(=O)O.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of bis((Z)-2-methylbut-2-enedioic acid);phenazine?
The InChIKey is UYBFAVDWLLEMNE-GTELMCBOSA-N. The full InChI is InChI=1S/C12H8N2.2C5H6O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-3(5(8)9)2-4(6)7/h1-8H;2*2H,1H3,(H,6,7)(H,8,9)/b;2*3-2-.
What are the key properties of bis((Z)-2-methylbut-2-enedioic acid);phenazine?
bis((Z)-2-methylbut-2-enedioic acid);phenazine has a molecular weight of 440.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-2-methylbut-2-enedioic acid);phenazine is sourced from PubChem (CID 139195558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).