3-bromo-9-methyltricyclo[5.3.1.04,9]undecane

C12H19Br — CID 130305948

IUPAC3-bromo-9-methyltricyclo[5.3.1.04,9]undecane
SMILESCC12CC3CCC1C(Br)CC(C3)C2
InChIInChI=1S/C12H19Br/c1-12-6-8-2-3-10(12)11(13)5-9(4-8)7-12/h8-11H,2-7H2,1H3
InChIKeyPLGUTWNQJMEVAT-UHFFFAOYSA-N
MW243.19 g/mol
LogP3.99
Rot. Bonds

About 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane

3-bromo-9-methyltricyclo[5.3.1.04,9]undecane (PubChem CID 130305948) has the molecular formula C12H19Br and a molecular weight of 243.19 g/mol. Its IUPAC name is 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane.

Molecular Properties

Compound Name3-bromo-9-methyltricyclo[5.3.1.04,9]undecane
PubChem CID130305948
Molecular FormulaC12H19Br
Molecular Weight243.19 g/mol
Exact Mass242.07
IUPAC Name3-bromo-9-methyltricyclo[5.3.1.04,9]undecane
SMILESCC12CC3CCC1C(Br)CC(C3)C2
InChIInChI=1S/C12H19Br/c1-12-6-8-2-3-10(12)11(13)5-9(4-8)7-12/h8-11H,2-7H2,1H3
InChIKeyPLGUTWNQJMEVAT-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyltricyclo[4.3.1.02,9]decan-4-amine
CID 143705618
N-methyltricyclo[4.3.1.13,8]undecan-1-amine
CID 123976762
3-propan-2-ylbicyclo[3.2.1]octan-3-ol
CID 140568777
1-methyladamantan-2-ol
CID 12697517
adamantane;1-methyladamantane
CID 53425859
1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine
CID 67050380
1,2,7-trimethyltricyclo[3.3.2.03,7]decane
CID 123867708
3-ethoxytricyclo[5.3.1.04,9]undecan-9-ol
CID 149051816
(4S)-4-methyltricyclo[4.3.1.03,8]decan-4-ol
CID 135037653
(1S,4R)-2-methylbicyclo[2.2.1]heptan-2-ol
CID 134981260
(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane
CID 101019759
2-bromobicyclo[2.2.1]heptane;methanamine
CID 174462480

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane?
The IUPAC name of 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane (CID 130305948) is 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane.
What is the SMILES notation for 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane?
The canonical SMILES for 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane is CC12CC3CCC1C(Br)CC(C3)C2.
What is the InChIKey of 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane?
The InChIKey is PLGUTWNQJMEVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br/c1-12-6-8-2-3-10(12)11(13)5-9(4-8)7-12/h8-11H,2-7H2,1H3.
What are the key properties of 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane?
3-bromo-9-methyltricyclo[5.3.1.04,9]undecane has a molecular weight of 243.19 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-methyltricyclo[5.3.1.04,9]undecane is sourced from PubChem (CID 130305948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).