(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C17H18BrCl2NO2 — CID 40955843

IUPAC(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccc(Cl)c1Cl)[C@H](Br)C2=O
InChIInChI=1S/C17H18BrCl2NO2/c1-15(2)16(3)7-8-17(15,12(18)13(16)22)14(23)21-10-6-4-5-9(19)11(10)20/h4-6,12H,7-8H2,1-3H3,(H,21,23)/t12-,16-,17+/m1/s1
InChIKeyVOVBTBDAIMOLGY-JLZZUVOBSA-N
MW419.15 g/mol
LogP5.09
Rot. Bonds2

About (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 40955843) has the molecular formula C17H18BrCl2NO2 and a molecular weight of 419.15 g/mol. Its IUPAC name is (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID40955843
Molecular FormulaC17H18BrCl2NO2
Molecular Weight419.15 g/mol
Exact Mass416.99
IUPAC Name(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccc(Cl)c1Cl)[C@H](Br)C2=O
InChIInChI=1S/C17H18BrCl2NO2/c1-15(2)16(3)7-8-17(15,12(18)13(16)22)14(23)21-10-6-4-5-9(19)11(10)20/h4-6,12H,7-8H2,1-3H3,(H,21,23)/t12-,16-,17+/m1/s1
InChIKeyVOVBTBDAIMOLGY-JLZZUVOBSA-N
XLogP5.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.15
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 40955843) is (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccc(Cl)c1Cl)[C@H](Br)C2=O.
What is the InChIKey of (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is VOVBTBDAIMOLGY-JLZZUVOBSA-N. The full InChI is InChI=1S/C17H18BrCl2NO2/c1-15(2)16(3)7-8-17(15,12(18)13(16)22)14(23)21-10-6-4-5-9(19)11(10)20/h4-6,12H,7-8H2,1-3H3,(H,21,23)/t12-,16-,17+/m1/s1.
What are the key properties of (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 419.15 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-bromo-N-(2,3-dichlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 40955843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).