CID 89013124

C16H9BO4 — CID 89013124

IUPAC—
SMILES[B]C1=C(C)c2occ(C(=O)c3ccccc3)c2C(=O)C1=O
InChIInChI=1S/C16H9BO4/c1-8-12(17)15(20)14(19)11-10(7-21-16(8)11)13(18)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyRORDINFRKFWQCU-UHFFFAOYSA-N
MW276.06 g/mol
LogP2.18
Rot. Bonds2

About CID 89013124

CID 89013124 (PubChem CID 89013124) has the molecular formula C16H9BO4 and a molecular weight of 276.06 g/mol.

Molecular Properties

Compound NameCID 89013124
PubChem CID89013124
Molecular FormulaC16H9BO4
Molecular Weight276.06 g/mol
Exact Mass276.06
IUPAC Name—
SMILES[B]C1=C(C)c2occ(C(=O)c3ccccc3)c2C(=O)C1=O
InChIInChI=1S/C16H9BO4/c1-8-12(17)15(20)14(19)11-10(7-21-16(8)11)13(18)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyRORDINFRKFWQCU-UHFFFAOYSA-N
XLogP2.18
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 87160166
CID 87160166
CID 89013160
CID 89013160
3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane
CID 158904129
(3,4-dimethylfuran-2-yl)-phenylmethanone
CID 67906016
3-benzoyl-6-methylpyran-2-one
CID 86099445
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
acetic acid;diphenylmethanone;hydrate
CID 161284686
[2-(2-benzofuran-1-yl)phenyl]-phenylmethanone
CID 174374414
4-(4-methylbenzoyl)isochromen-1-one
CID 71387247
methyl 4-(4-methylbenzoyl)-2-phenylfuran-3-carboxylate
CID 101099936
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of CID 89013124?
The IUPAC name of CID 89013124 (CID 89013124) is not available.
What is the SMILES notation for CID 89013124?
The canonical SMILES for CID 89013124 is [B]C1=C(C)c2occ(C(=O)c3ccccc3)c2C(=O)C1=O.
What is the InChIKey of CID 89013124?
The InChIKey is RORDINFRKFWQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BO4/c1-8-12(17)15(20)14(19)11-10(7-21-16(8)11)13(18)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of CID 89013124?
CID 89013124 has a molecular weight of 276.06 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89013124 is sourced from PubChem (CID 89013124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).