(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate

C19H21N2O6+ — CID 4181844

IUPAC(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate
SMILESCc1c(OC(=O)c2ccc([N+](=O)[O-])cc2)c2c(c[n+]1C)COC(C)(C)OC2
InChIInChI=1S/C19H21N2O6/c1-12-17(27-18(22)13-5-7-15(8-6-13)21(23)24)16-11-26-19(2,3)25-10-14(16)9-20(12)4/h5-9H,10-11H2,1-4H3/q+1
InChIKeyFTBMIQNGUUNURB-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.73
Rot. Bonds3

About (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate

(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate (PubChem CID 4181844) has the molecular formula C19H21N2O6+ and a molecular weight of 373.39 g/mol. Its IUPAC name is (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate
PubChem CID4181844
Molecular FormulaC19H21N2O6+
Molecular Weight373.39 g/mol
Exact Mass373.14
IUPAC Name(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate
SMILESCc1c(OC(=O)c2ccc([N+](=O)[O-])cc2)c2c(c[n+]1C)COC(C)(C)OC2
InChIInChI=1S/C19H21N2O6/c1-12-17(27-18(22)13-5-7-15(8-6-13)21(23)24)16-11-26-19(2,3)25-10-14(16)9-20(12)4/h5-9H,10-11H2,1-4H3/q+1
InChIKeyFTBMIQNGUUNURB-UHFFFAOYSA-N
XLogP2.73
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.73
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate?
The IUPAC name of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate (CID 4181844) is (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate.
What is the SMILES notation for (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate?
The canonical SMILES for (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate is Cc1c(OC(=O)c2ccc([N+](=O)[O-])cc2)c2c(c[n+]1C)COC(C)(C)OC2.
What is the InChIKey of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate?
The InChIKey is FTBMIQNGUUNURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O6/c1-12-17(27-18(22)13-5-7-15(8-6-13)21(23)24)16-11-26-19(2,3)25-10-14(16)9-20(12)4/h5-9H,10-11H2,1-4H3/q+1.
What are the key properties of (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate?
(3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate has a molecular weight of 373.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) 4-nitrobenzoate is sourced from PubChem (CID 4181844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).