methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C18H20BrNO5 — CID 24866930

IUPACmethyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Br)c([N+](=O)[O-])cc3C(=O)C[C@@H]12
InChIInChI=1S/C18H20BrNO5/c1-17-5-4-6-18(2,16(22)25-3)15(17)9-14(21)10-7-13(20(23)24)12(19)8-11(10)17/h7-8,15H,4-6,9H2,1-3H3/t15-,17-,18-/m1/s1
InChIKeyJJMRJRJOCVWTMZ-KBAYOESNSA-N
MW410.26 g/mol
LogP4.18
Rot. Bonds2

About methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 24866930) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID24866930
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Namemethyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Br)c([N+](=O)[O-])cc3C(=O)C[C@@H]12
InChIInChI=1S/C18H20BrNO5/c1-17-5-4-6-18(2,16(22)25-3)15(17)9-14(21)10-7-13(20(23)24)12(19)8-11(10)17/h7-8,15H,4-6,9H2,1-3H3/t15-,17-,18-/m1/s1
InChIKeyJJMRJRJOCVWTMZ-KBAYOESNSA-N
XLogP4.18
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 24866930) is methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Br)c([N+](=O)[O-])cc3C(=O)C[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is JJMRJRJOCVWTMZ-KBAYOESNSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-17-5-4-6-18(2,16(22)25-3)15(17)9-14(21)10-7-13(20(23)24)12(19)8-11(10)17/h7-8,15H,4-6,9H2,1-3H3/t15-,17-,18-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 410.26 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 24866930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).