CID 87098051

C5H9BCl2 — CID 87098051

IUPAC—
SMILES[B]C(Cl)CCCCCl
InChIInChI=1S/C5H9BCl2/c6-5(8)3-1-2-4-7/h5H,1-4H2
InChIKeyTVKVJYDHTGUKTA-UHFFFAOYSA-N
MW150.84 g/mol
LogP2.13
Rot. Bonds4

About CID 87098051

CID 87098051 (PubChem CID 87098051) has the molecular formula C5H9BCl2 and a molecular weight of 150.84 g/mol.

Molecular Properties

Compound NameCID 87098051
PubChem CID87098051
Molecular FormulaC5H9BCl2
Molecular Weight150.84 g/mol
Exact Mass150.02
IUPAC Name—
SMILES[B]C(Cl)CCCCCl
InChIInChI=1S/C5H9BCl2/c6-5(8)3-1-2-4-7/h5H,1-4H2
InChIKeyTVKVJYDHTGUKTA-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.84
LogP ≤ 52.13
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1,2,3,7-pentachloroheptane
CID 90233122
2,6-dichlorohexylphosphane
CID 20570467
1,5-dichlorononane
CID 57182000
2,6-dichlorohexyl(methyl)silane
CID 175534769
2,10-dichlorodecane-1,1,1-triol
CID 118276052
(3S)-7-chloro-3-methylheptan-1-ol
CID 139766847
1,7-dichloro-3-methylheptane
CID 175072872
1-chloro-5-ethylundecane
CID 122651411
2,3,9-trichlorononane-1,1-diol
CID 118275866
1,8-dichloro-2-methyloctane
CID 154320293
6-chlorohexane-1,2-diol
CID 87399395
10-chlorodecan-2-ol
CID 139625659

Frequently Asked Questions

What is the IUPAC name of CID 87098051?
The IUPAC name of CID 87098051 (CID 87098051) is not available.
What is the SMILES notation for CID 87098051?
The canonical SMILES for CID 87098051 is [B]C(Cl)CCCCCl.
What is the InChIKey of CID 87098051?
The InChIKey is TVKVJYDHTGUKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BCl2/c6-5(8)3-1-2-4-7/h5H,1-4H2.
What are the key properties of CID 87098051?
CID 87098051 has a molecular weight of 150.84 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87098051 is sourced from PubChem (CID 87098051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).