5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid

C19H21N3O3 — CID 153403439

IUPAC5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid
SMILESCc1cccc(N2CCN(c3ccc(N=O)c(C(=O)O)c3)CC2)c1C
InChIInChI=1S/C19H21N3O3/c1-13-4-3-5-18(14(13)2)22-10-8-21(9-11-22)15-6-7-17(20-25)16(12-15)19(23)24/h3-7,12H,8-11H2,1-2H3,(H,23,24)
InChIKeyLKQZHPSYGPZJPX-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.73
Rot. Bonds4

About 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid (PubChem CID 153403439) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid
PubChem CID153403439
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid
SMILESCc1cccc(N2CCN(c3ccc(N=O)c(C(=O)O)c3)CC2)c1C
InChIInChI=1S/C19H21N3O3/c1-13-4-3-5-18(14(13)2)22-10-8-21(9-11-22)15-6-7-17(20-25)16(12-15)19(23)24/h3-7,12H,8-11H2,1-2H3,(H,23,24)
InChIKeyLKQZHPSYGPZJPX-UHFFFAOYSA-N
XLogP3.73
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
CID 50781041
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene
CID 153403424
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 28815698
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid (CID 153403439) is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid is Cc1cccc(N2CCN(c3ccc(N=O)c(C(=O)O)c3)CC2)c1C.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid?
The InChIKey is LKQZHPSYGPZJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-4-3-5-18(14(13)2)22-10-8-21(9-11-22)15-6-7-17(20-25)16(12-15)19(23)24/h3-7,12H,8-11H2,1-2H3,(H,23,24).
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid?
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid is sourced from PubChem (CID 153403439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).