1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole

C8H13BrN4 — CID 102075444

IUPAC1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole
SMILESCc1nnnn1[C@@H]1CCCC[C@H]1Br
InChIInChI=1S/C8H13BrN4/c1-6-10-11-12-13(6)8-5-3-2-4-7(8)9/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyDKTDSWGUKCKVGJ-HTQZYQBOSA-N
MW245.12 g/mol
LogP1.86
Rot. Bonds1

About 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole

1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole (PubChem CID 102075444) has the molecular formula C8H13BrN4 and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole
PubChem CID102075444
Molecular FormulaC8H13BrN4
Molecular Weight245.12 g/mol
Exact Mass244.03
IUPAC Name1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole
SMILESCc1nnnn1[C@@H]1CCCC[C@H]1Br
InChIInChI=1S/C8H13BrN4/c1-6-10-11-12-13(6)8-5-3-2-4-7(8)9/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyDKTDSWGUKCKVGJ-HTQZYQBOSA-N
XLogP1.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-cyclopentyltetrazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole?
The IUPAC name of 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole (CID 102075444) is 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole.
What is the SMILES notation for 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole?
The canonical SMILES for 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole is Cc1nnnn1[C@@H]1CCCC[C@H]1Br.
What is the InChIKey of 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole?
The InChIKey is DKTDSWGUKCKVGJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13BrN4/c1-6-10-11-12-13(6)8-5-3-2-4-7(8)9/h7-8H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole?
1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole has a molecular weight of 245.12 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-bromocyclohexyl]-5-methyltetrazole is sourced from PubChem (CID 102075444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).