CID 89013330

C9H9BO3 — CID 89013330

IUPAC—
SMILES[B]c1c(C=O)cc(OC)cc1OC
InChIInChI=1S/C9H9BO3/c1-12-7-3-6(5-11)9(10)8(4-7)13-2/h3-5H,1-2H3
InChIKeyTYOLRCKPCYFBBN-UHFFFAOYSA-N
MW175.98 g/mol
LogP0.31
Rot. Bonds3

About CID 89013330

CID 89013330 (PubChem CID 89013330) has the molecular formula C9H9BO3 and a molecular weight of 175.98 g/mol.

Molecular Properties

Compound NameCID 89013330
PubChem CID89013330
Molecular FormulaC9H9BO3
Molecular Weight175.98 g/mol
Exact Mass176.06
IUPAC Name—
SMILES[B]c1c(C=O)cc(OC)cc1OC
InChIInChI=1S/C9H9BO3/c1-12-7-3-6(5-11)9(10)8(4-7)13-2/h3-5H,1-2H3
InChIKeyTYOLRCKPCYFBBN-UHFFFAOYSA-N
XLogP0.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.98
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
2-(3,5-dibromophenyl)-3,5-dimethoxybenzaldehyde
CID 126601684
2-(1-hydroxypropyl)-3,5-dimethoxybenzaldehyde
CID 154377571
lithium 2-methanidyl-4,6-dimethoxybenzaldehyde
CID 10103889
(2-formyl-3,5-dimethoxyphenyl)boronic acid
CID 74890628
1,2,5-trimethoxy-3-[(E)-prop-1-enyl]benzene
CID 10443032
3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2-methylbenzaldehyde
CID 174074491
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190
5-ethoxy-2-hydroxy-3-methoxybenzaldehyde
CID 134891933
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864

Frequently Asked Questions

What is the IUPAC name of CID 89013330?
The IUPAC name of CID 89013330 (CID 89013330) is not available.
What is the SMILES notation for CID 89013330?
The canonical SMILES for CID 89013330 is [B]c1c(C=O)cc(OC)cc1OC.
What is the InChIKey of CID 89013330?
The InChIKey is TYOLRCKPCYFBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3/c1-12-7-3-6(5-11)9(10)8(4-7)13-2/h3-5H,1-2H3.
What are the key properties of CID 89013330?
CID 89013330 has a molecular weight of 175.98 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89013330 is sourced from PubChem (CID 89013330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).