(E)-2-methylbut-2-enedioic acid;phenazine;hydrate

C17H16N2O5 — CID 139196710

IUPAC(E)-2-methylbut-2-enedioic acid;phenazine;hydrate
SMILESC/C(=C\C(=O)O)C(=O)O.O.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C5H6O4.H2O/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3(5(8)9)2-4(6)7;/h1-8H;2H,1H3,(H,6,7)(H,8,9);1H2/b;3-2+;
InChIKeyAETJCJMWSPRGFL-VQSZBRBVSA-N
MW328.32 g/mol
LogP2.06
Rot. Bonds2

About (E)-2-methylbut-2-enedioic acid;phenazine;hydrate

(E)-2-methylbut-2-enedioic acid;phenazine;hydrate (PubChem CID 139196710) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (E)-2-methylbut-2-enedioic acid;phenazine;hydrate.

Molecular Properties

Compound Name(E)-2-methylbut-2-enedioic acid;phenazine;hydrate
PubChem CID139196710
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(E)-2-methylbut-2-enedioic acid;phenazine;hydrate
SMILESC/C(=C\C(=O)O)C(=O)O.O.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C5H6O4.H2O/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3(5(8)9)2-4(6)7;/h1-8H;2H,1H3,(H,6,7)(H,8,9);1H2/b;3-2+;
InChIKeyAETJCJMWSPRGFL-VQSZBRBVSA-N
XLogP2.06
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-Quinoxalin-2-yl-acrylic acid
CID 1549954
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
2,5-Difluoro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;phenazine
CID 139194385
Phenazine mesaconic acid
CID 139195556
Phenazine bis(maleic acid)
CID 139195557
Phenazine bis (citraconic acid)
CID 139195558
Phenazine bis(glutaric acid)
CID 139195560
Phenazine;bis(prop-2-ynoic acid)
CID 168352674

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enedioic acid;phenazine;hydrate?
The IUPAC name of (E)-2-methylbut-2-enedioic acid;phenazine;hydrate (CID 139196710) is (E)-2-methylbut-2-enedioic acid;phenazine;hydrate.
What is the SMILES notation for (E)-2-methylbut-2-enedioic acid;phenazine;hydrate?
The canonical SMILES for (E)-2-methylbut-2-enedioic acid;phenazine;hydrate is C/C(=C\C(=O)O)C(=O)O.O.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of (E)-2-methylbut-2-enedioic acid;phenazine;hydrate?
The InChIKey is AETJCJMWSPRGFL-VQSZBRBVSA-N. The full InChI is InChI=1S/C12H8N2.C5H6O4.H2O/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3(5(8)9)2-4(6)7;/h1-8H;2H,1H3,(H,6,7)(H,8,9);1H2/b;3-2+;.
What are the key properties of (E)-2-methylbut-2-enedioic acid;phenazine;hydrate?
(E)-2-methylbut-2-enedioic acid;phenazine;hydrate has a molecular weight of 328.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enedioic acid;phenazine;hydrate is sourced from PubChem (CID 139196710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).