9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid

C18H16N2O2 — CID 10039975

IUPAC9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid
SMILESCC(C)=CCc1cccc2nc3cccc(C(=O)O)c3nc12
InChIInChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyWLQXISHGKXGNFV-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.99
Rot. Bonds3

About 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid

9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid (PubChem CID 10039975) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid.

Molecular Properties

Compound Name9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid
PubChem CID10039975
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid
SMILESCC(C)=CCc1cccc2nc3cccc(C(=O)O)c3nc12
InChIInChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyWLQXISHGKXGNFV-UHFFFAOYSA-N
XLogP3.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylbut-2-enyl)phenazine-1-carboxylic acid?
The IUPAC name of 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid (CID 10039975) is 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid.
What is the SMILES notation for 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid?
The canonical SMILES for 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid is CC(C)=CCc1cccc2nc3cccc(C(=O)O)c3nc12.
What is the InChIKey of 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid?
The InChIKey is WLQXISHGKXGNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid?
9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylbut-2-enyl)phenazine-1-carboxylic acid is sourced from PubChem (CID 10039975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).