2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione

C19H19BrN2O4 — CID 98141031

IUPAC2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C19H19BrN2O4/c20-19-7-11-3-12(8-19)6-18(5-11,9-19)10-21-16(23)14-2-1-13(22(25)26)4-15(14)17(21)24/h1-2,4,11-12H,3,5-10H2/t11-,12-,18?,19?/m1/s1
InChIKeyQJNSCGGWXXUQKS-TYGXQLQZSA-N
MW419.28 g/mol
LogP3.92
Rot. Bonds3

About 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione

2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione (PubChem CID 98141031) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione
PubChem CID98141031
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C19H19BrN2O4/c20-19-7-11-3-12(8-19)6-18(5-11,9-19)10-21-16(23)14-2-1-13(22(25)26)4-15(14)17(21)24/h1-2,4,11-12H,3,5-10H2/t11-,12-,18?,19?/m1/s1
InChIKeyQJNSCGGWXXUQKS-TYGXQLQZSA-N
XLogP3.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione (CID 98141031) is 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is QJNSCGGWXXUQKS-TYGXQLQZSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c20-19-7-11-3-12(8-19)6-18(5-11,9-19)10-21-16(23)14-2-1-13(22(25)26)4-15(14)17(21)24/h1-2,4,11-12H,3,5-10H2/t11-,12-,18?,19?/m1/s1.
What are the key properties of 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione?
2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 419.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 98141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).