10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C19H19N3O4 — CID 46248038

IUPAC10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1cccc(N2C(=O)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)c1C
InChIInChI=1S/C19H19N3O4/c1-11-5-4-6-16(12(11)2)21-18(23)20-15-10-19(21,3)26-17-8-7-13(22(24)25)9-14(15)17/h4-9,15H,10H2,1-3H3,(H,20,23)
InChIKeyHAVOTDQWRLRMOC-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.98
Rot. Bonds2

About 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 46248038) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID46248038
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1cccc(N2C(=O)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)c1C
InChIInChI=1S/C19H19N3O4/c1-11-5-4-6-16(12(11)2)21-18(23)20-15-10-19(21,3)26-17-8-7-13(22(24)25)9-14(15)17/h4-9,15H,10H2,1-3H3,(H,20,23)
InChIKeyHAVOTDQWRLRMOC-UHFFFAOYSA-N
XLogP3.98
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one 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 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 46248038) is 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1cccc(N2C(=O)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)c1C.
What is the InChIKey of 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is HAVOTDQWRLRMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-11-5-4-6-16(12(11)2)21-18(23)20-15-10-19(21,3)26-17-8-7-13(22(24)25)9-14(15)17/h4-9,15H,10H2,1-3H3,(H,20,23).
What are the key properties of 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 353.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3-dimethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 46248038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).