CID 163218756

C9H9BO3 — CID 163218756

IUPAC—
SMILES[B]C(=O)c1ccc(C)c(OC)c1O
InChIInChI=1S/C9H9BO3/c1-5-3-4-6(9(10)12)7(11)8(5)13-2/h3-4,11H,1-2H3
InChIKeyVUOMZESNCKPATR-UHFFFAOYSA-N
MW175.98 g/mol
LogP1.02
Rot. Bonds2

About CID 163218756

CID 163218756 (PubChem CID 163218756) has the molecular formula C9H9BO3 and a molecular weight of 175.98 g/mol.

Molecular Properties

Compound NameCID 163218756
PubChem CID163218756
Molecular FormulaC9H9BO3
Molecular Weight175.98 g/mol
Exact Mass176.06
IUPAC Name—
SMILES[B]C(=O)c1ccc(C)c(OC)c1O
InChIInChI=1S/C9H9BO3/c1-5-3-4-6(9(10)12)7(11)8(5)13-2/h3-4,11H,1-2H3
InChIKeyVUOMZESNCKPATR-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
CID 67125104
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 84689070
2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid
CID 21026705
2,4-dihydroxy-3-methoxybenzoic acid
CID 3021603
(4-hydroxy-3,5-dimethoxyphenyl)-(3-hydroxy-2-methoxy-4-methylphenyl)methanone
CID 159246346
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117348985
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
3-amino-1-(2,3-dimethoxy-4-methylphenyl)propan-1-one
CID 117319773
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
1-(3-hydroxy-2-methoxy-4-methylphenyl)propan-2-one
CID 117284457
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521

Frequently Asked Questions

What is the IUPAC name of CID 163218756?
The IUPAC name of CID 163218756 (CID 163218756) is not available.
What is the SMILES notation for CID 163218756?
The canonical SMILES for CID 163218756 is [B]C(=O)c1ccc(C)c(OC)c1O.
What is the InChIKey of CID 163218756?
The InChIKey is VUOMZESNCKPATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3/c1-5-3-4-6(9(10)12)7(11)8(5)13-2/h3-4,11H,1-2H3.
What are the key properties of CID 163218756?
CID 163218756 has a molecular weight of 175.98 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163218756 is sourced from PubChem (CID 163218756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).