1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium

C20H23ClN3O4+ — CID 8591046

IUPAC1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
SMILESCc1ccc(Cl)cc1N1CC[NH+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1
InChIInChI=1S/C20H22ClN3O4/c1-14-2-3-17(21)10-19(14)23-6-4-22(5-7-23)11-15-8-18(24(25)26)9-16-12-27-13-28-20(15)16/h2-3,8-10H,4-7,11-13H2,1H3/p+1
InChIKeyVYNLWDUKXRZBBB-UHFFFAOYSA-O
MW404.87 g/mol
LogP2.33
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium

1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium (PubChem CID 8591046) has the molecular formula C20H23ClN3O4+ and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
PubChem CID8591046
Molecular FormulaC20H23ClN3O4+
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
SMILESCc1ccc(Cl)cc1N1CC[NH+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1
InChIInChI=1S/C20H22ClN3O4/c1-14-2-3-17(21)10-19(14)23-6-4-22(5-7-23)11-15-8-18(24(25)26)9-16-12-27-13-28-20(15)16/h2-3,8-10H,4-7,11-13H2,1H3/p+1
InChIKeyVYNLWDUKXRZBBB-UHFFFAOYSA-O
XLogP2.33
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium
CID 9261828
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 9494373
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
[5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium
CID 8857498
N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide
CID 46406182
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone
CID 86906152
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
4-chloro-N'-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzenecarboximidamide
CID 75672141

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium (CID 8591046) is 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium is Cc1ccc(Cl)cc1N1CC[NH+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium?
The InChIKey is VYNLWDUKXRZBBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O4/c1-14-2-3-17(21)10-19(14)23-6-4-22(5-7-23)11-15-8-18(24(25)26)9-16-12-27-13-28-20(15)16/h2-3,8-10H,4-7,11-13H2,1H3/p+1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium?
1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium has a molecular weight of 404.87 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium is sourced from PubChem (CID 8591046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).