8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid

C21H14Cl2N2O4 — CID 141032159

IUPAC8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid
SMILESCNC(=O)c1cc2c(c(C(=O)O)c1)Nc1cc(-c3ccc(Cl)c(Cl)c3)ccc1O2
InChIInChI=1S/C21H14Cl2N2O4/c1-24-20(26)12-6-13(21(27)28)19-18(9-12)29-17-5-3-11(8-16(17)25-19)10-2-4-14(22)15(23)7-10/h2-9,25H,1H3,(H,24,26)(H,27,28)
InChIKeyAHINXLPCAATRND-UHFFFAOYSA-N
MW429.26 g/mol
LogP5.57
Rot. Bonds3

About 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid

8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid (PubChem CID 141032159) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid
PubChem CID141032159
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC Name8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid
SMILESCNC(=O)c1cc2c(c(C(=O)O)c1)Nc1cc(-c3ccc(Cl)c(Cl)c3)ccc1O2
InChIInChI=1S/C21H14Cl2N2O4/c1-24-20(26)12-6-13(21(27)28)19-18(9-12)29-17-5-3-11(8-16(17)25-19)10-2-4-14(22)15(23)7-10/h2-9,25H,1H3,(H,24,26)(H,27,28)
InChIKeyAHINXLPCAATRND-UHFFFAOYSA-N
XLogP5.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10221728
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
7,8-dihydroxy-10H-phenoxazine-1,3-dicarboxylic acid
CID 141032051
8,9-dichloro-3-(methylsulfamoyl)-12H-benzo[i]phenoxazine-1-carboxylic acid
CID 141032052
7-[3-chloro-4-(trifluoromethyl)phenyl]-3-(methylsulfamoyl)-10H-phenoxazine-1-carboxylic acid
CID 141031909
10H-phenoxazine-1,8-dicarboxylic acid
CID 125480198
3-chloro-2-hydroxy-5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzoic acid
CID 166333409
7-[(3,4-dichlorophenyl)methyl]-10H-phenoxazine-1-carboxylic acid
CID 10110654
2-chloro-N-methyl-5-pyridin-4-ylbenzamide
CID 28809932
3-cyano-8-[3-(dibutylamino)phenyl]-10H-phenoxazine-1-carboxylic acid
CID 141031912
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid (CID 141032159) is 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid is CNC(=O)c1cc2c(c(C(=O)O)c1)Nc1cc(-c3ccc(Cl)c(Cl)c3)ccc1O2.
What is the InChIKey of 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid?
The InChIKey is AHINXLPCAATRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c1-24-20(26)12-6-13(21(27)28)19-18(9-12)29-17-5-3-11(8-16(17)25-19)10-2-4-14(22)15(23)7-10/h2-9,25H,1H3,(H,24,26)(H,27,28).
What are the key properties of 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid?
8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid has a molecular weight of 429.26 g/mol, XLogP of 5.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dichlorophenyl)-3-(methylcarbamoyl)-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 141032159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).