(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C10H14Br2O — CID 98143122

IUPAC(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@]2(C)CC[C@@]1(Br)[C@H](Br)C2=O
InChIInChI=1S/C10H14Br2O/c1-8(2)9(3)4-5-10(8,12)6(11)7(9)13/h6H,4-5H2,1-3H3/t6-,9+,10-/m1/s1
InChIKeyYEXZCNXNSPYHTN-WHFVKQHSSA-N
MW310.03 g/mol
LogP3.29
Rot. Bonds

About (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98143122) has the molecular formula C10H14Br2O and a molecular weight of 310.03 g/mol. Its IUPAC name is (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98143122
Molecular FormulaC10H14Br2O
Molecular Weight310.03 g/mol
Exact Mass307.94
IUPAC Name(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@]2(C)CC[C@@]1(Br)[C@H](Br)C2=O
InChIInChI=1S/C10H14Br2O/c1-8(2)9(3)4-5-10(8,12)6(11)7(9)13/h6H,4-5H2,1-3H3/t6-,9+,10-/m1/s1
InChIKeyYEXZCNXNSPYHTN-WHFVKQHSSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
CID 102211526
3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 3399336
(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 124510980
(1S,2R,4S)-2-bromo-N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151575
(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98908328
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(4-methylphenyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151182
(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 7124022
(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1R,2S,4R)-2-bromo-N,4,7,7-tetramethyl-3-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 6576836
(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98146042

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 98143122) is (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@]2(C)CC[C@@]1(Br)[C@H](Br)C2=O.
What is the InChIKey of (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is YEXZCNXNSPYHTN-WHFVKQHSSA-N. The full InChI is InChI=1S/C10H14Br2O/c1-8(2)9(3)4-5-10(8,12)6(11)7(9)13/h6H,4-5H2,1-3H3/t6-,9+,10-/m1/s1.
What are the key properties of (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 310.03 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98143122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).