(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H19NO6 — CID 7523511

IUPAC(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCC(C)c1ccc(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C19H19NO6/c1-12(2)14-5-3-13(4-6-14)11-26-19(21)15-9-17-18(25-8-7-24-17)10-16(15)20(22)23/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyHSQLKHTVOQJCFX-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.85
Rot. Bonds5

About (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7523511) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7523511
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCC(C)c1ccc(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C19H19NO6/c1-12(2)14-5-3-13(4-6-14)11-26-19(21)15-9-17-18(25-8-7-24-17)10-16(15)20(22)23/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeyHSQLKHTVOQJCFX-UHFFFAOYSA-N
XLogP3.85
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 18192272
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523337
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8561749
(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 37148270
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7523511) is (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CC(C)c1ccc(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is HSQLKHTVOQJCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(2)14-5-3-13(4-6-14)11-26-19(21)15-9-17-18(25-8-7-24-17)10-16(15)20(22)23/h3-6,9-10,12H,7-8,11H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
(4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7523511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).