(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C14H14N2O5 — CID 7303177

IUPAC(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC(=O)C1C(=O)N[C@@]2(C)C[C@@H]1c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C14H14N2O5/c1-7(17)12-10-6-14(2,15-13(12)18)21-11-4-3-8(16(19)20)5-9(10)11/h3-5,10,12H,6H2,1-2H3,(H,15,18)/t10-,12?,14-/m1/s1
InChIKeyVMAPULLZNHEYCO-GYYYEOQOSA-N
MW290.28 g/mol
LogP1.51
Rot. Bonds2

About (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 7303177) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID7303177
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC(=O)C1C(=O)N[C@@]2(C)C[C@@H]1c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C14H14N2O5/c1-7(17)12-10-6-14(2,15-13(12)18)21-11-4-3-8(16(19)20)5-9(10)11/h3-5,10,12H,6H2,1-2H3,(H,15,18)/t10-,12?,14-/m1/s1
InChIKeyVMAPULLZNHEYCO-GYYYEOQOSA-N
XLogP1.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[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

Related Compounds

9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 50927845
benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 25303950
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(1S,9S,12R)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123268
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
4-acetyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 121221418
(1S,9S,12S)-N-(2,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123269
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18559634
(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226
(1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98148957

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 7303177) is (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC(=O)C1C(=O)N[C@@]2(C)C[C@@H]1c1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is VMAPULLZNHEYCO-GYYYEOQOSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-7(17)12-10-6-14(2,15-13(12)18)21-11-4-3-8(16(19)20)5-9(10)11/h3-5,10,12H,6H2,1-2H3,(H,15,18)/t10-,12?,14-/m1/s1.
What are the key properties of (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 290.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 7303177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).