butanedioic acid;phenazine

C16H14N2O4 — CID 139195559

IUPACbutanedioic acid;phenazine
SMILESO=C(O)CCC(=O)O.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C4H6O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;5-3(6)1-2-4(7)8/h1-8H;1-2H2,(H,5,6)(H,7,8)
InChIKeyUCKOGJAVEBVZAZ-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.72
Rot. Bonds3

About butanedioic acid;phenazine

butanedioic acid;phenazine (PubChem CID 139195559) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is butanedioic acid;phenazine.

Molecular Properties

Compound Namebutanedioic acid;phenazine
PubChem CID139195559
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Namebutanedioic acid;phenazine
SMILESO=C(O)CCC(=O)O.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C4H6O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;5-3(6)1-2-4(7)8/h1-8H;1-2H2,(H,5,6)(H,7,8)
InChIKeyUCKOGJAVEBVZAZ-UHFFFAOYSA-N
XLogP2.72
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;phenazine?
The IUPAC name of butanedioic acid;phenazine (CID 139195559) is butanedioic acid;phenazine.
What is the SMILES notation for butanedioic acid;phenazine?
The canonical SMILES for butanedioic acid;phenazine is O=C(O)CCC(=O)O.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of butanedioic acid;phenazine?
The InChIKey is UCKOGJAVEBVZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C4H6O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;5-3(6)1-2-4(7)8/h1-8H;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;phenazine?
butanedioic acid;phenazine has a molecular weight of 298.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;phenazine is sourced from PubChem (CID 139195559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).