2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole

C23H21ClN6O6 — CID 87667891

IUPAC2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2-c2ncco2)CC1.O=[N+]([O-])c1ccc(Cl)c(-c2ncco2)c1
InChIInChI=1S/C14H16N4O3.C9H5ClN2O3/c1-16-5-7-17(8-6-16)13-3-2-11(18(19)20)10-12(13)14-15-4-9-21-14;10-8-2-1-6(12(13)14)5-7(8)9-11-3-4-15-9/h2-4,9-10H,5-8H2,1H3;1-5H
InChIKeyXBTCKPRSJLUZQZ-UHFFFAOYSA-N
MW512.91 g/mol
LogP4.90
Rot. Bonds5

About 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole

2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole (PubChem CID 87667891) has the molecular formula C23H21ClN6O6 and a molecular weight of 512.91 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole
PubChem CID87667891
Molecular FormulaC23H21ClN6O6
Molecular Weight512.91 g/mol
Exact Mass512.12
IUPAC Name2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2-c2ncco2)CC1.O=[N+]([O-])c1ccc(Cl)c(-c2ncco2)c1
InChIInChI=1S/C14H16N4O3.C9H5ClN2O3/c1-16-5-7-17(8-6-16)13-3-2-11(18(19)20)10-12(13)14-15-4-9-21-14;10-8-2-1-6(12(13)14)5-7(8)9-11-3-4-15-9/h2-4,9-10H,5-8H2,1H3;1-5H
InChIKeyXBTCKPRSJLUZQZ-UHFFFAOYSA-N
XLogP4.90
TPSA144.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.91
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-(2-chloro-5-nitrophenyl)furan
CID 15318128
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
2-(2-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 71563519
2-(5-bromo-2-chlorophenyl)-1,3-oxazole
CID 130839908
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 170978138
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole
CID 2942970

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole (CID 87667891) is 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole is CN1CCN(c2ccc([N+](=O)[O-])cc2-c2ncco2)CC1.O=[N+]([O-])c1ccc(Cl)c(-c2ncco2)c1.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole?
The InChIKey is XBTCKPRSJLUZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3.C9H5ClN2O3/c1-16-5-7-17(8-6-16)13-3-2-11(18(19)20)10-12(13)14-15-4-9-21-14;10-8-2-1-6(12(13)14)5-7(8)9-11-3-4-15-9/h2-4,9-10H,5-8H2,1H3;1-5H.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole?
2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole has a molecular weight of 512.91 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-1,3-oxazole;2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-1,3-oxazole is sourced from PubChem (CID 87667891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).