(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid

C14H14N2O4 — CID 71234588

IUPAC(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC=CC2=C1N=C1C=CC[C@@H](C(=O)O)[C@@H]1N2
InChIInChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1
InChIKeyFXTPBWZKMDQSSJ-XLDPMVHQSA-N
MW274.28 g/mol
LogP0.93
Rot. Bonds2

About (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid

(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid (PubChem CID 71234588) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid
PubChem CID71234588
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC=CC2=C1N=C1C=CC[C@@H](C(=O)O)[C@@H]1N2
InChIInChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1
InChIKeyFXTPBWZKMDQSSJ-XLDPMVHQSA-N
XLogP0.93
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid?
The IUPAC name of (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid (CID 71234588) is (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid.
What is the SMILES notation for (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid?
The canonical SMILES for (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid is O=C(O)[C@@H]1CC=CC2=C1N=C1C=CC[C@@H](C(=O)O)[C@@H]1N2.
What is the InChIKey of (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid?
The InChIKey is FXTPBWZKMDQSSJ-XLDPMVHQSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-2,5-8,11,16H,3-4H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1.
What are the key properties of (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid?
(1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid is sourced from PubChem (CID 71234588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).