CID 164570671

C9H10BNO2 — CID 164570671

IUPAC—
SMILES[B]c1cccc(CC(=O)OCC)n1
InChIInChI=1S/C9H10BNO2/c1-2-13-9(12)6-7-4-3-5-8(10)11-7/h3-5H,2,6H2,1H3
InChIKeyMIAMHBSDDOEPKG-UHFFFAOYSA-N
MW175.00 g/mol
LogP-0.02
Rot. Bonds3

About CID 164570671

CID 164570671 (PubChem CID 164570671) has the molecular formula C9H10BNO2 and a molecular weight of 175.00 g/mol.

Molecular Properties

Compound NameCID 164570671
PubChem CID164570671
Molecular FormulaC9H10BNO2
Molecular Weight175.00 g/mol
Exact Mass175.08
IUPAC Name—
SMILES[B]c1cccc(CC(=O)OCC)n1
InChIInChI=1S/C9H10BNO2/c1-2-13-9(12)6-7-4-3-5-8(10)11-7/h3-5H,2,6H2,1H3
InChIKeyMIAMHBSDDOEPKG-UHFFFAOYSA-N
XLogP-0.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 5-0.02
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

ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate
CID 89419539
[2-(6-ethyl-2-pyridinyl)acetyl]oxymethyl propanoate
CID 163733959
ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate
CID 71076590
ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate
CID 71242758
ethyl 2-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573399
ethyl 2-(6-chloropyrazin-2-yl)acetate
CID 52987963
ethyl 2-(6-bromo-5-fluoro-2-pyridinyl)acetate
CID 133098158
ethyl 2-(5-bromo-6-fluoro-2-pyridinyl)acetate
CID 133098162
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719
ethyl 2-(6-fluoro-5-methoxy-2-pyridinyl)acetate
CID 133096473
ethyl 2-cinnolin-3-ylacetate
CID 150533502
ethyl 2-(2-ethylphenyl)acetate
CID 45489731

Frequently Asked Questions

What is the IUPAC name of CID 164570671?
The IUPAC name of CID 164570671 (CID 164570671) is not available.
What is the SMILES notation for CID 164570671?
The canonical SMILES for CID 164570671 is [B]c1cccc(CC(=O)OCC)n1.
What is the InChIKey of CID 164570671?
The InChIKey is MIAMHBSDDOEPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO2/c1-2-13-9(12)6-7-4-3-5-8(10)11-7/h3-5H,2,6H2,1H3.
What are the key properties of CID 164570671?
CID 164570671 has a molecular weight of 175.00 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164570671 is sourced from PubChem (CID 164570671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).