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

C17H15NO6 — CID 7523324

IUPAC(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1ccc(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C17H15NO6/c1-11-2-4-12(5-3-11)10-24-17(19)13-8-15-16(23-7-6-22-15)9-14(13)18(20)21/h2-5,8-9H,6-7,10H2,1H3
InChIKeyONBKJSFEPCGBJU-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.03
Rot. Bonds4

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

(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7523324) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7523324
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1ccc(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C17H15NO6/c1-11-2-4-12(5-3-11)10-24-17(19)13-8-15-16(23-7-6-22-15)9-14(13)18(20)21/h2-5,8-9H,6-7,10H2,1H3
InChIKeyONBKJSFEPCGBJU-UHFFFAOYSA-N
XLogP3.03
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.03
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-propan-2-ylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523511
(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
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 18192272
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171
N-[4-(4-methylphenoxy)butyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55799501
[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
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523498
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523548

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7523324) is (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is Cc1ccc(COC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1.
What is the InChIKey of (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is ONBKJSFEPCGBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-11-2-4-12(5-3-11)10-24-17(19)13-8-15-16(23-7-6-22-15)9-14(13)18(20)21/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7523324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).