CID 89138557

C16H12BClO2 — CID 89138557

IUPAC—
SMILES[B]c1ccc(Cl)cc1/C=C/c1ccccc1OC(C)=O
InChIInChI=1S/C16H12BClO2/c1-11(19)20-16-5-3-2-4-12(16)6-7-13-10-14(18)8-9-15(13)17/h2-10H,1H3/b7-6+
InChIKeyVZXNXFHEKANXRR-VOTSOKGWSA-N
MW282.54 g/mol
LogP3.23
Rot. Bonds3

About CID 89138557

CID 89138557 (PubChem CID 89138557) has the molecular formula C16H12BClO2 and a molecular weight of 282.54 g/mol.

Molecular Properties

Compound NameCID 89138557
PubChem CID89138557
Molecular FormulaC16H12BClO2
Molecular Weight282.54 g/mol
Exact Mass282.06
IUPAC Name—
SMILES[B]c1ccc(Cl)cc1/C=C/c1ccccc1OC(C)=O
InChIInChI=1S/C16H12BClO2/c1-11(19)20-16-5-3-2-4-12(16)6-7-13-10-14(18)8-9-15(13)17/h2-10H,1H3/b7-6+
InChIKeyVZXNXFHEKANXRR-VOTSOKGWSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
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[2-[2-(4-acetyloxyquinolin-2-yl)ethenyl]-4-chlorophenyl] acetate
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[4-chloro-2-(chloromethyl)phenyl] acetate
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[4-chloro-2-[(E)-2-[8-[(2-chlorophenyl)methoxy]quinolin-2-yl]ethenyl]phenyl] acetate
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[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate
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(4-chloro-2-methoxyphenyl) acetate
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[2-[(E)-2-bis(trimethylsilyloxy)phosphorylethenyl]phenyl] acetate
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[2-(2-diethoxyphosphorylethenyl)phenyl] acetate
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Frequently Asked Questions

What is the IUPAC name of CID 89138557?
The IUPAC name of CID 89138557 (CID 89138557) is not available.
What is the SMILES notation for CID 89138557?
The canonical SMILES for CID 89138557 is [B]c1ccc(Cl)cc1/C=C/c1ccccc1OC(C)=O.
What is the InChIKey of CID 89138557?
The InChIKey is VZXNXFHEKANXRR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12BClO2/c1-11(19)20-16-5-3-2-4-12(16)6-7-13-10-14(18)8-9-15(13)17/h2-10H,1H3/b7-6+.
What are the key properties of CID 89138557?
CID 89138557 has a molecular weight of 282.54 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89138557 is sourced from PubChem (CID 89138557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).