3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid

C22H16N2O3 — CID 141031888

IUPAC3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid
SMILESCc1ccc(-c2ccc3c(c2)Oc2cc(C#N)cc(C(=O)O)c2N3)cc1C
InChIInChI=1S/C22H16N2O3/c1-12-3-4-15(7-13(12)2)16-5-6-18-19(10-16)27-20-9-14(11-23)8-17(22(25)26)21(20)24-18/h3-10,24H,1-2H3,(H,25,26)
InChIKeyFKDBKFFFVLZOIH-UHFFFAOYSA-N
MW356.38 g/mol
LogP5.39
Rot. Bonds2

About 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid

3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid (PubChem CID 141031888) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid
PubChem CID141031888
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid
SMILESCc1ccc(-c2ccc3c(c2)Oc2cc(C#N)cc(C(=O)O)c2N3)cc1C
InChIInChI=1S/C22H16N2O3/c1-12-3-4-15(7-13(12)2)16-5-6-18-19(10-16)27-20-9-14(11-23)8-17(22(25)26)21(20)24-18/h3-10,24H,1-2H3,(H,25,26)
InChIKeyFKDBKFFFVLZOIH-UHFFFAOYSA-N
XLogP5.39
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid
CID 141031912
7-(3,4-difluorophenyl)-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031952
8-[2-(3,4-dimethylphenyl)ethyl]-10H-phenoxazine-1,3-dicarboxylic acid
CID 141031846
8-[(3-butoxyphenyl)methyl]-3-cyano-10H-phenoxazine-1-carboxylic acid
CID 141032024
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031909
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
CID 82089263
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid
CID 155267038
5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 4715364
5-cyano-2-(furan-2-yl)-3-methylbenzoic acid
CID 168528431
7,8-dimethyldibenzo-p-dioxin-2-carbonitrile
CID 101091913

Frequently Asked Questions

What is the IUPAC name of 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid (CID 141031888) is 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid is Cc1ccc(-c2ccc3c(c2)Oc2cc(C#N)cc(C(=O)O)c2N3)cc1C.
What is the InChIKey of 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid?
The InChIKey is FKDBKFFFVLZOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-12-3-4-15(7-13(12)2)16-5-6-18-19(10-16)27-20-9-14(11-23)8-17(22(25)26)21(20)24-18/h3-10,24H,1-2H3,(H,25,26).
What are the key properties of 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid?
3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-7-(3,4-dimethylphenyl)-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141031888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).