CID 171840730

C11H15BO3 — CID 171840730

IUPAC—
SMILESCC.[B]c1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C9H9BO3.C2H6/c1-12-8-5-6(10)3-4-7(8)9(11)13-2;1-2/h3-5H,1-2H3;1-2H3
InChIKeyQZNOCSLJGOTKJJ-UHFFFAOYSA-N
MW206.05 g/mol
LogP1.30
Rot. Bonds2

About CID 171840730

CID 171840730 (PubChem CID 171840730) has the molecular formula C11H15BO3 and a molecular weight of 206.05 g/mol.

Molecular Properties

Compound NameCID 171840730
PubChem CID171840730
Molecular FormulaC11H15BO3
Molecular Weight206.05 g/mol
Exact Mass206.11
IUPAC Name—
SMILESCC.[B]c1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C9H9BO3.C2H6/c1-12-8-5-6(10)3-4-7(8)9(11)13-2;1-2/h3-5H,1-2H3;1-2H3
InChIKeyQZNOCSLJGOTKJJ-UHFFFAOYSA-N
XLogP1.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.05
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
ethane;methyl 2-methoxybenzoate
CID 178037044
CID 144556963
CID 144556963
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride
CID 117064548
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-(chlorosulfonylamino)-2-methoxybenzoate
CID 175564431
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524

Frequently Asked Questions

What is the IUPAC name of CID 171840730?
The IUPAC name of CID 171840730 (CID 171840730) is not available.
What is the SMILES notation for CID 171840730?
The canonical SMILES for CID 171840730 is CC.[B]c1ccc(C(=O)OC)c(OC)c1.
What is the InChIKey of CID 171840730?
The InChIKey is QZNOCSLJGOTKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3.C2H6/c1-12-8-5-6(10)3-4-7(8)9(11)13-2;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of CID 171840730?
CID 171840730 has a molecular weight of 206.05 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171840730 is sourced from PubChem (CID 171840730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).