3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid

C18H18N2O2 — CID 54257606

IUPAC3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid
SMILESCC(C=Cc1ccc2nc3c(nc2c1)CCCC3)=CC(=O)O
InChIInChI=1S/C18H18N2O2/c1-12(10-18(21)22)6-7-13-8-9-16-17(11-13)20-15-5-3-2-4-14(15)19-16/h6-11H,2-5H2,1H3,(H,21,22)
InChIKeyRBEMDSUEBRFFAP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.55
Rot. Bonds3

About 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid

3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid (PubChem CID 54257606) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid
PubChem CID54257606
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid
SMILESCC(C=Cc1ccc2nc3c(nc2c1)CCCC3)=CC(=O)O
InChIInChI=1S/C18H18N2O2/c1-12(10-18(21)22)6-7-13-8-9-16-17(11-13)20-15-5-3-2-4-14(15)19-16/h6-11H,2-5H2,1H3,(H,21,22)
InChIKeyRBEMDSUEBRFFAP-UHFFFAOYSA-N
XLogP3.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Quinoxaline, 2,3,6-trimethyl-
CID 87204
6-Methyl-2,3-diphenylquinoxaline
CID 1552015
2-Methylphenazine
CID 101252
2,6,7-Trimethyl-3-phenylquinoxaline
CID 9942930
8-(7-Methyl-3-octylquinoxalin-2-yl)octanoic acid
CID 53321943
9-[(E)-3-hydroxy-3-methylbut-1-enyl]phenazine-1-carbonitrile
CID 137646855
2,6-Dimethyl-3-phenylquinoxaline
CID 12448323
3,6-Dimethyl-2-propyl-quinoxaline
CID 132281610
2,8-Dimethylphenazine
CID 12423164
2,7-Dimethylphenazine
CID 12482157
3-Butyl-6-methyl-2-phenylquinoxaline
CID 122545907
2,7-Dimethylquinoxaline-3-carboxylic acid
CID 129789898

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid?
The IUPAC name of 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid (CID 54257606) is 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid is CC(C=Cc1ccc2nc3c(nc2c1)CCCC3)=CC(=O)O.
What is the InChIKey of 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid?
The InChIKey is RBEMDSUEBRFFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12(10-18(21)22)6-7-13-8-9-16-17(11-13)20-15-5-3-2-4-14(15)19-16/h6-11H,2-5H2,1H3,(H,21,22).
What are the key properties of 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid?
3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(6,7,8,9-tetrahydrophenazin-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 54257606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).