CID 156844304

C12H16BBr — CID 156844304

IUPAC—
SMILES[B]Cc1ccc(Br)c(CC(C)(C)C)c1
InChIInChI=1S/C12H16BBr/c1-12(2,3)7-10-6-9(8-13)4-5-11(10)14/h4-6H,7-8H2,1-3H3
InChIKeyPNXHONADNFNDRN-UHFFFAOYSA-N
MW250.98 g/mol
LogP3.71
Rot. Bonds2

About CID 156844304

CID 156844304 (PubChem CID 156844304) has the molecular formula C12H16BBr and a molecular weight of 250.98 g/mol.

Molecular Properties

Compound NameCID 156844304
PubChem CID156844304
Molecular FormulaC12H16BBr
Molecular Weight250.98 g/mol
Exact Mass250.05
IUPAC Name—
SMILES[B]Cc1ccc(Br)c(CC(C)(C)C)c1
InChIInChI=1S/C12H16BBr/c1-12(2,3)7-10-6-9(8-13)4-5-11(10)14/h4-6H,7-8H2,1-3H3
InChIKeyPNXHONADNFNDRN-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.98
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156844304?
The IUPAC name of CID 156844304 (CID 156844304) is not available.
What is the SMILES notation for CID 156844304?
The canonical SMILES for CID 156844304 is [B]Cc1ccc(Br)c(CC(C)(C)C)c1.
What is the InChIKey of CID 156844304?
The InChIKey is PNXHONADNFNDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BBr/c1-12(2,3)7-10-6-9(8-13)4-5-11(10)14/h4-6H,7-8H2,1-3H3.
What are the key properties of CID 156844304?
CID 156844304 has a molecular weight of 250.98 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156844304 is sourced from PubChem (CID 156844304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).