6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid

C13H15NO3 — CID 84627452

IUPAC6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid
SMILESO=C(O)c1cccc2c1OC1CCCCC1N2
InChIInChI=1S/C13H15NO3/c15-13(16)8-4-3-6-10-12(8)17-11-7-2-1-5-9(11)14-10/h3-4,6,9,11,14H,1-2,5,7H2,(H,15,16)
InChIKeyOZROBBLFGMSQDZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.50
Rot. Bonds1

About 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid

6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid (PubChem CID 84627452) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid.

Molecular Properties

Compound Name6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid
PubChem CID84627452
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid
SMILESO=C(O)c1cccc2c1OC1CCCCC1N2
InChIInChI=1S/C13H15NO3/c15-13(16)8-4-3-6-10-12(8)17-11-7-2-1-5-9(11)14-10/h3-4,6,9,11,14H,1-2,5,7H2,(H,15,16)
InChIKeyOZROBBLFGMSQDZ-UHFFFAOYSA-N
XLogP2.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5aS,11aR)-6,7,8,9,10,11,11a,12-octahydro-5aH-cycloocta[b][1,4]benzoxazine
CID 54857340
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 84628327
10H-phenoxazine-4,6-dicarboxylic acid
CID 14031272
5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-4-carboxylic acid
CID 84694597
1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxylic acid
CID 84694667
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
8-fluoro-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 84620876
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid
CID 160620159
6-methyl-2-phenyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825734
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid
CID 63616256
6-methyl-1,3,4,4a,10,10a-hexahydropyrano[4,3-b][1,4]benzoxazine
CID 115825726
6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-1-carboxylic acid
CID 112577448

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid?
The IUPAC name of 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid (CID 84627452) is 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid.
What is the SMILES notation for 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid?
The canonical SMILES for 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid is O=C(O)c1cccc2c1OC1CCCCC1N2.
What is the InChIKey of 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid?
The InChIKey is OZROBBLFGMSQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-13(16)8-4-3-6-10-12(8)17-11-7-2-1-5-9(11)14-10/h3-4,6,9,11,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid?
6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9,9a,10-hexahydro-5aH-phenoxazine-4-carboxylic acid is sourced from PubChem (CID 84627452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).