CID 177016985

C9H11BO2 — CID 177016985

IUPAC—
SMILES[B]c1ccc(C(O)OCC)cc1
InChIInChI=1S/C9H11BO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3
InChIKeyHNCLATJMJQUTSB-UHFFFAOYSA-N
MW162.00 g/mol
LogP0.51
Rot. Bonds3

About CID 177016985

CID 177016985 (PubChem CID 177016985) has the molecular formula C9H11BO2 and a molecular weight of 162.00 g/mol.

Molecular Properties

Compound NameCID 177016985
PubChem CID177016985
Molecular FormulaC9H11BO2
Molecular Weight162.00 g/mol
Exact Mass162.09
IUPAC Name—
SMILES[B]c1ccc(C(O)OCC)cc1
InChIInChI=1S/C9H11BO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3
InChIKeyHNCLATJMJQUTSB-UHFFFAOYSA-N
XLogP0.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[ethoxy(hydroxy)methyl]-2-(hydroxymethyl)phenol
CID 59700313
(3-bromophenyl)-ethoxymethanol
CID 142187361
(4-methylphenyl)-propoxymethanol
CID 142200249
ethoxy-(4-iodo-3-nitrophenyl)methanol
CID 130418082
(2,6-dichlorophenyl)-ethoxymethanol
CID 22954642
ethoxy(1H-pyrrol-2-yl)methanol
CID 163959150
4-(1-ethoxyethyl)phenol
CID 15774870
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
[4-(diethoxymethyl)phenyl]methanol
CID 11063705
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921
ethoxy-[1-[(1R)-1-phenylethyl]pyrazol-4-yl]methanol
CID 155311910

Frequently Asked Questions

What is the IUPAC name of CID 177016985?
The IUPAC name of CID 177016985 (CID 177016985) is not available.
What is the SMILES notation for CID 177016985?
The canonical SMILES for CID 177016985 is [B]c1ccc(C(O)OCC)cc1.
What is the InChIKey of CID 177016985?
The InChIKey is HNCLATJMJQUTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3.
What are the key properties of CID 177016985?
CID 177016985 has a molecular weight of 162.00 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177016985 is sourced from PubChem (CID 177016985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).