1-bromopentane;toluene

C12H19Br — CID 122480238

IUPAC1-bromopentane;toluene
SMILESCCCCCBr.Cc1ccccc1
InChIInChI=1S/C7H8.C5H11Br/c1-7-5-3-2-4-6-7;1-2-3-4-5-6/h2-6H,1H3;2-5H2,1H3
InChIKeyPBCRBBDMYOBDRO-UHFFFAOYSA-N
MW243.19 g/mol
LogP4.57
Rot. Bonds3

About 1-bromopentane;toluene

1-bromopentane;toluene (PubChem CID 122480238) has the molecular formula C12H19Br and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-bromopentane;toluene.

Molecular Properties

Compound Name1-bromopentane;toluene
PubChem CID122480238
Molecular FormulaC12H19Br
Molecular Weight243.19 g/mol
Exact Mass242.07
IUPAC Name1-bromopentane;toluene
SMILESCCCCCBr.Cc1ccccc1
InChIInChI=1S/C7H8.C5H11Br/c1-7-5-3-2-4-6-7;1-2-3-4-5-6/h2-6H,1H3;2-5H2,1H3
InChIKeyPBCRBBDMYOBDRO-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 70146833
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CID 70374828
benzene;ethane;propane;toluene
CID 161363335
ethane;propane;toluene
CID 91304114
ethane;propane;toluene
CID 54475116
1,1'-biphenyl;1-bromobutane
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Frequently Asked Questions

What is the IUPAC name of 1-bromopentane;toluene?
The IUPAC name of 1-bromopentane;toluene (CID 122480238) is 1-bromopentane;toluene.
What is the SMILES notation for 1-bromopentane;toluene?
The canonical SMILES for 1-bromopentane;toluene is CCCCCBr.Cc1ccccc1.
What is the InChIKey of 1-bromopentane;toluene?
The InChIKey is PBCRBBDMYOBDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H11Br/c1-7-5-3-2-4-6-7;1-2-3-4-5-6/h2-6H,1H3;2-5H2,1H3.
What are the key properties of 1-bromopentane;toluene?
1-bromopentane;toluene has a molecular weight of 243.19 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopentane;toluene is sourced from PubChem (CID 122480238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).