CID 123885865

C11H13BO — CID 123885865

IUPAC—
SMILES[B]c1ccc(C2(COC)CC2)cc1
InChIInChI=1S/C11H13BO/c1-13-8-11(6-7-11)9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3
InChIKeyLYZJOFLWMXMBMT-UHFFFAOYSA-N
MW172.04 g/mol
LogP1.16
Rot. Bonds3

About CID 123885865

CID 123885865 (PubChem CID 123885865) has the molecular formula C11H13BO and a molecular weight of 172.04 g/mol.

Molecular Properties

Compound NameCID 123885865
PubChem CID123885865
Molecular FormulaC11H13BO
Molecular Weight172.04 g/mol
Exact Mass172.11
IUPAC Name—
SMILES[B]c1ccc(C2(COC)CC2)cc1
InChIInChI=1S/C11H13BO/c1-13-8-11(6-7-11)9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3
InChIKeyLYZJOFLWMXMBMT-UHFFFAOYSA-N
XLogP1.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.04
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-1-[4-[1-(methoxymethyl)cyclopropyl]phenyl]methanamine
CID 117107426
4-[4-[1-(methoxymethyl)cyclopropyl]phenyl]piperidine
CID 117116547
4-[1-(methoxymethyl)cyclopentyl]benzonitrile
CID 67480439
4-(4-chlorophenyl)-4-(methoxymethyl)piperidine
CID 58117649
2-bromo-1-methoxy-4-[1-(methoxymethyl)cyclopropyl]benzene
CID 138473183
2-[4-[1-(methoxymethyl)cyclopropyl]phenyl]pyrrolidine
CID 117116766
4-(methoxymethyl)-4-(4-propan-2-ylphenyl)piperidine
CID 82480025
N'-hydroxy-4-[1-(methoxymethyl)cyclopentyl]benzenecarboximidamide
CID 87415926
[3-[1-(methoxymethyl)cyclopropyl]phenyl]methanol
CID 117115755
[3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115112725
1-ethyl-4-[1-[[1-(4-ethylphenyl)cyclopropyl]methoxymethyl]cyclopropyl]benzene
CID 56620627
(E)-3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]prop-2-en-1-amine
CID 115111068

Frequently Asked Questions

What is the IUPAC name of CID 123885865?
The IUPAC name of CID 123885865 (CID 123885865) is not available.
What is the SMILES notation for CID 123885865?
The canonical SMILES for CID 123885865 is [B]c1ccc(C2(COC)CC2)cc1.
What is the InChIKey of CID 123885865?
The InChIKey is LYZJOFLWMXMBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO/c1-13-8-11(6-7-11)9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of CID 123885865?
CID 123885865 has a molecular weight of 172.04 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123885865 is sourced from PubChem (CID 123885865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).