9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid

C18H16N2O3 — CID 90670174

IUPAC9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid
SMILESC/C(=C\Cc1cccc2nc3cccc(C(=O)O)c3nc12)CO
InChIInChI=1S/C18H16N2O3/c1-11(10-21)8-9-12-4-2-6-14-16(12)20-17-13(18(22)23)5-3-7-15(17)19-14/h2-8,21H,9-10H2,1H3,(H,22,23)/b11-8+
InChIKeyVJNPRSAWVPWWEV-DHZHZOJOSA-N
MW308.34 g/mol
LogP2.96
Rot. Bonds4

About 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid

9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid (PubChem CID 90670174) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid.

Molecular Properties

Compound Name9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid
PubChem CID90670174
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid
SMILESC/C(=C\Cc1cccc2nc3cccc(C(=O)O)c3nc12)CO
InChIInChI=1S/C18H16N2O3/c1-11(10-21)8-9-12-4-2-6-14-16(12)20-17-13(18(22)23)5-3-7-15(17)19-14/h2-8,21H,9-10H2,1H3,(H,22,23)/b11-8+
InChIKeyVJNPRSAWVPWWEV-DHZHZOJOSA-N
XLogP2.96
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid?
The IUPAC name of 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid (CID 90670174) is 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid.
What is the SMILES notation for 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid?
The canonical SMILES for 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid is C/C(=C\Cc1cccc2nc3cccc(C(=O)O)c3nc12)CO.
What is the InChIKey of 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid?
The InChIKey is VJNPRSAWVPWWEV-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11(10-21)8-9-12-4-2-6-14-16(12)20-17-13(18(22)23)5-3-7-15(17)19-14/h2-8,21H,9-10H2,1H3,(H,22,23)/b11-8+.
What are the key properties of 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid?
9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid is sourced from PubChem (CID 90670174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).