(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C21H18ClN3O6 — CID 71905357

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)c(C)c1Cl
InChIInChI=1S/C21H18ClN3O6/c1-12-19(22)13(2)24(23-12)17-5-3-14(4-6-17)21(26)30-10-16-8-18(25(27)28)7-15-9-29-11-31-20(15)16/h3-8H,9-11H2,1-2H3
InChIKeyBGKKGPRIUYVRBP-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.27
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 71905357) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID71905357
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)c(C)c1Cl
InChIInChI=1S/C21H18ClN3O6/c1-12-19(22)13(2)24(23-12)17-5-3-14(4-6-17)21(26)30-10-16-8-18(25(27)28)7-15-9-29-11-31-20(15)16/h3-8H,9-11H2,1-2H3
InChIKeyBGKKGPRIUYVRBP-UHFFFAOYSA-N
XLogP4.27
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16958620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3273129
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2080339
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 71905357) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is Cc1nn(-c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)c(C)c1Cl.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is BGKKGPRIUYVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-12-19(22)13(2)24(23-12)17-5-3-14(4-6-17)21(26)30-10-16-8-18(25(27)28)7-15-9-29-11-31-20(15)16/h3-8H,9-11H2,1-2H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 443.84 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 71905357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).