CID 142097895

C8H7BO — CID 142097895

IUPAC—
SMILES[B]C(C=O)c1ccccc1
InChIInChI=1S/C8H7BO/c9-8(6-10)7-4-2-1-3-5-7/h1-6,8H
InChIKeyVHDDQMCJWZXVHP-UHFFFAOYSA-N
MW129.95 g/mol
LogP1.10
Rot. Bonds2

About CID 142097895

CID 142097895 (PubChem CID 142097895) has the molecular formula C8H7BO and a molecular weight of 129.95 g/mol.

Molecular Properties

Compound NameCID 142097895
PubChem CID142097895
Molecular FormulaC8H7BO
Molecular Weight129.95 g/mol
Exact Mass130.06
IUPAC Name—
SMILES[B]C(C=O)c1ccccc1
InChIInChI=1S/C8H7BO/c9-8(6-10)7-4-2-1-3-5-7/h1-6,8H
InChIKeyVHDDQMCJWZXVHP-UHFFFAOYSA-N
XLogP1.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.95
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 147982953
CID 147982953
(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
(2R)-2-chloro-2-phenylacetaldehyde
CID 92982743
2-methyl-3-phenylbutanal
CID 3024886
CID 88515342
CID 88515342
methanol;2-phenyl-2-sulfanylacetaldehyde
CID 177056526
trimethyl-(2-oxo-1-phenylethyl)azanium
CID 141410240
(2R,3R)-2-fluoro-3-phenylbutanal
CID 134987463
3-oxo-2-phenylpropanoate
CID 18187381
2-phenyl-3-sulfinylpropanal
CID 174522327
2,2-difluoro-3-phenylbutanedial
CID 154371433
1,2-diphenylethane-1,2-diol
CID 159073808

Frequently Asked Questions

What is the IUPAC name of CID 142097895?
The IUPAC name of CID 142097895 (CID 142097895) is not available.
What is the SMILES notation for CID 142097895?
The canonical SMILES for CID 142097895 is [B]C(C=O)c1ccccc1.
What is the InChIKey of CID 142097895?
The InChIKey is VHDDQMCJWZXVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO/c9-8(6-10)7-4-2-1-3-5-7/h1-6,8H.
What are the key properties of CID 142097895?
CID 142097895 has a molecular weight of 129.95 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142097895 is sourced from PubChem (CID 142097895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).