(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate

C18H18N2O6 — CID 4586919

IUPAC(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate
SMILESCc1ncc2c(c1OC(=O)c1ccc([N+](=O)[O-])cc1)COC(C)(C)OC2
InChIInChI=1S/C18H18N2O6/c1-11-16(15-10-25-18(2,3)24-9-13(15)8-19-11)26-17(21)12-4-6-14(7-5-12)20(22)23/h4-8H,9-10H2,1-3H3
InChIKeyFBUCNFYRNZPJRX-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.30
Rot. Bonds3

About (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate

(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate (PubChem CID 4586919) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate
PubChem CID4586919
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate
SMILESCc1ncc2c(c1OC(=O)c1ccc([N+](=O)[O-])cc1)COC(C)(C)OC2
InChIInChI=1S/C18H18N2O6/c1-11-16(15-10-25-18(2,3)24-9-13(15)8-19-11)26-17(21)12-4-6-14(7-5-12)20(22)23/h4-8H,9-10H2,1-3H3
InChIKeyFBUCNFYRNZPJRX-UHFFFAOYSA-N
XLogP3.30
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate?
The IUPAC name of (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate (CID 4586919) is (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate.
What is the SMILES notation for (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate?
The canonical SMILES for (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate is Cc1ncc2c(c1OC(=O)c1ccc([N+](=O)[O-])cc1)COC(C)(C)OC2.
What is the InChIKey of (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate?
The InChIKey is FBUCNFYRNZPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-11-16(15-10-25-18(2,3)24-9-13(15)8-19-11)26-17(21)12-4-6-14(7-5-12)20(22)23/h4-8H,9-10H2,1-3H3.
What are the key properties of (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate?
(3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate has a molecular weight of 358.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,8-trimethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-9-yl) 4-nitrobenzoate is sourced from PubChem (CID 4586919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).