1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C10H13BrO2 — CID 4913283

IUPAC1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(Br)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C10H13BrO2/c1-8(2)9(3)4-5-10(8,11)7(13)6(9)12/h4-5H2,1-3H3
InChIKeyXWHPNMXMTPPGKT-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.10
Rot. Bonds

About 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 4913283) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID4913283
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(Br)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C10H13BrO2/c1-8(2)9(3)4-5-10(8,11)7(13)6(9)12/h4-5H2,1-3H3
InChIKeyXWHPNMXMTPPGKT-UHFFFAOYSA-N
XLogP2.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 7140209
(1R,4R)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 2129737
(1R,4R)-N,4,7,7-tetramethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861364
(1R,4R)-N,N,4,7,7-pentamethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861366
(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98143122
(1S,4S)-4,7,7-trimethyl-2,3-dioxo-N-propan-2-ylbicyclo[2.2.1]heptane-1-carboxamide
CID 2143576
(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904111
(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 59110969
(3S)-3-bromo-3-methyloxolan-2-one
CID 15939456
1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride
CID 44668130
(4-methylphenyl) 4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861679
2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
CID 102211526

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 4913283) is 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC12CCC(Br)(C(=O)C1=O)C2(C)C.
What is the InChIKey of 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is XWHPNMXMTPPGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-8(2)9(3)4-5-10(8,11)7(13)6(9)12/h4-5H2,1-3H3.
What are the key properties of 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 245.12 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 4913283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).