(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one

C15H18N2O3 — CID 54086250

IUPAC(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
SMILESCN1CC[C@@H]2CC(=O)c3cc([N+](=O)[O-])ccc3C[C@H]2C1
InChIInChI=1S/C15H18N2O3/c1-16-5-4-10-7-15(18)14-8-13(17(19)20)3-2-11(14)6-12(10)9-16/h2-3,8,10,12H,4-7,9H2,1H3/t10-,12+/m1/s1
InChIKeyMQRIOSXYROAWDT-PWSUYJOCSA-N
MW274.32 g/mol
LogP2.29
Rot. Bonds1

About (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one

(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one (PubChem CID 54086250) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one.

Molecular Properties

Compound Name(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
PubChem CID54086250
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
SMILESCN1CC[C@@H]2CC(=O)c3cc([N+](=O)[O-])ccc3C[C@H]2C1
InChIInChI=1S/C15H18N2O3/c1-16-5-4-10-7-15(18)14-8-13(17(19)20)3-2-11(14)6-12(10)9-16/h2-3,8,10,12H,4-7,9H2,1H3/t10-,12+/m1/s1
InChIKeyMQRIOSXYROAWDT-PWSUYJOCSA-N
XLogP2.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl (3R,8R)-13-nitro-10-oxo-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-triene-5-carboxylate
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2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
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CID 53407032
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Frequently Asked Questions

What is the IUPAC name of (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one?
The IUPAC name of (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one (CID 54086250) is (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one.
What is the SMILES notation for (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one?
The canonical SMILES for (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one is CN1CC[C@@H]2CC(=O)c3cc([N+](=O)[O-])ccc3C[C@H]2C1.
What is the InChIKey of (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one?
The InChIKey is MQRIOSXYROAWDT-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-16-5-4-10-7-15(18)14-8-13(17(19)20)3-2-11(14)6-12(10)9-16/h2-3,8,10,12H,4-7,9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one?
(3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one has a molecular weight of 274.32 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-5-methyl-13-nitro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one is sourced from PubChem (CID 54086250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).