dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate

C21H17N3O9 — CID 44887974

IUPACdimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate
SMILESCOC(=O)[C@@H]1C2c3ccccc3C(=O)C([C@@H]1C(=O)OC)N2c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O9/c1-32-20(26)15-16(21(27)33-2)18-19(25)12-6-4-3-5-11(12)17(15)22(18)13-8-7-10(23(28)29)9-14(13)24(30)31/h3-9,15-18H,1-2H3/t15-,16+,17?,18?/m0/s1
InChIKeyBGYBTUBSCMHPRL-KNXWPPODSA-N
MW455.38 g/mol
LogP2.21
Rot. Bonds5

About dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate

dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate (PubChem CID 44887974) has the molecular formula C21H17N3O9 and a molecular weight of 455.38 g/mol. Its IUPAC name is dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate
PubChem CID44887974
Molecular FormulaC21H17N3O9
Molecular Weight455.38 g/mol
Exact Mass455.10
IUPAC Namedimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate
SMILESCOC(=O)[C@@H]1C2c3ccccc3C(=O)C([C@@H]1C(=O)OC)N2c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O9/c1-32-20(26)15-16(21(27)33-2)18-19(25)12-6-4-3-5-11(12)17(15)22(18)13-8-7-10(23(28)29)9-14(13)24(30)31/h3-9,15-18H,1-2H3/t15-,16+,17?,18?/m0/s1
InChIKeyBGYBTUBSCMHPRL-KNXWPPODSA-N
XLogP2.21
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 13162384
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
(4S)-4-acetyl-1-(2,4-dinitrophenyl)pyrrolidine-2,3,5-trione
CID 98392639
ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate
CID 54770514
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
2-(2,4-dinitrophenyl)benzenecarbothioic S-acid
CID 90765471
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
CID 60570399
(2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 100566091
1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 51131854

Frequently Asked Questions

What is the IUPAC name of dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate?
The IUPAC name of dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate (CID 44887974) is dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate?
The canonical SMILES for dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate is COC(=O)[C@@H]1C2c3ccccc3C(=O)C([C@@H]1C(=O)OC)N2c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate?
The InChIKey is BGYBTUBSCMHPRL-KNXWPPODSA-N. The full InChI is InChI=1S/C21H17N3O9/c1-32-20(26)15-16(21(27)33-2)18-19(25)12-6-4-3-5-11(12)17(15)22(18)13-8-7-10(23(28)29)9-14(13)24(30)31/h3-9,15-18H,1-2H3/t15-,16+,17?,18?/m0/s1.
What are the key properties of dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate?
dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate has a molecular weight of 455.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (10R,11S)-12-(2,4-dinitrophenyl)-8-oxo-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10,11-dicarboxylate is sourced from PubChem (CID 44887974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).