CID 147476993

C11H14BBrO — CID 147476993

IUPAC—
SMILES[B]c1ccc(OCCCCCBr)cc1
InChIInChI=1S/C11H14BBrO/c12-10-4-6-11(7-5-10)14-9-3-1-2-8-13/h4-7H,1-3,8-9H2
InChIKeyXVMDFRATUFAHKO-UHFFFAOYSA-N
MW252.95 g/mol
LogP2.42
Rot. Bonds6

About CID 147476993

CID 147476993 (PubChem CID 147476993) has the molecular formula C11H14BBrO and a molecular weight of 252.95 g/mol.

Molecular Properties

Compound NameCID 147476993
PubChem CID147476993
Molecular FormulaC11H14BBrO
Molecular Weight252.95 g/mol
Exact Mass252.03
IUPAC Name—
SMILES[B]c1ccc(OCCCCCBr)cc1
InChIInChI=1S/C11H14BBrO/c12-10-4-6-11(7-5-10)14-9-3-1-2-8-13/h4-7H,1-3,8-9H2
InChIKeyXVMDFRATUFAHKO-UHFFFAOYSA-N
XLogP2.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.95
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15444591
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CID 105343245
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
4-(10-bromodecoxy)benzaldehyde
CID 71345265
1,3-bis(10-bromodecoxy)benzene
CID 11800753
1,2-dibromo-4-(6-bromohexoxy)benzene
CID 141347464
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324

Frequently Asked Questions

What is the IUPAC name of CID 147476993?
The IUPAC name of CID 147476993 (CID 147476993) is not available.
What is the SMILES notation for CID 147476993?
The canonical SMILES for CID 147476993 is [B]c1ccc(OCCCCCBr)cc1.
What is the InChIKey of CID 147476993?
The InChIKey is XVMDFRATUFAHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BBrO/c12-10-4-6-11(7-5-10)14-9-3-1-2-8-13/h4-7H,1-3,8-9H2.
What are the key properties of CID 147476993?
CID 147476993 has a molecular weight of 252.95 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147476993 is sourced from PubChem (CID 147476993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).