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

C10H13BrO2 — CID 7140209

IUPAC(1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)[C@@]2(Br)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C10H13BrO2/c1-8(2)9(3)4-5-10(8,11)7(13)6(9)12/h4-5H2,1-3H3/t9-,10-/m1/s1
InChIKeyXWHPNMXMTPPGKT-NXEZZACHSA-N
MW245.12 g/mol
LogP2.10
Rot. Bonds

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

(1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 7140209) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID7140209
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name(1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)[C@@]2(Br)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C10H13BrO2/c1-8(2)9(3)4-5-10(8,11)7(13)6(9)12/h4-5H2,1-3H3/t9-,10-/m1/s1
InChIKeyXWHPNMXMTPPGKT-NXEZZACHSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 7140209) is (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC1(C)[C@@]2(Br)CC[C@]1(C)C(=O)C2=O.
What is the InChIKey of (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is XWHPNMXMTPPGKT-NXEZZACHSA-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/t9-,10-/m1/s1.
What are the key properties of (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
(1S,4S)-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 (1S,4S)-1-bromo-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 7140209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).