CID 176965942

C12H16BNO2 — CID 176965942

IUPAC—
SMILES[B]c1c(OC)cc(C2CCCN2)cc1OC
InChIInChI=1S/C12H16BNO2/c1-15-10-6-8(9-4-3-5-14-9)7-11(16-2)12(10)13/h6-7,9,14H,3-5H2,1-2H3
InChIKeyDNWZSXXQGBTXMY-UHFFFAOYSA-N
MW217.08 g/mol
LogP0.92
Rot. Bonds3

About CID 176965942

CID 176965942 (PubChem CID 176965942) has the molecular formula C12H16BNO2 and a molecular weight of 217.08 g/mol.

Molecular Properties

Compound NameCID 176965942
PubChem CID176965942
Molecular FormulaC12H16BNO2
Molecular Weight217.08 g/mol
Exact Mass217.13
IUPAC Name—
SMILES[B]c1c(OC)cc(C2CCCN2)cc1OC
InChIInChI=1S/C12H16BNO2/c1-15-10-6-8(9-4-3-5-14-9)7-11(16-2)12(10)13/h6-7,9,14H,3-5H2,1-2H3
InChIKeyDNWZSXXQGBTXMY-UHFFFAOYSA-N
XLogP0.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234
2-(3,4-difluoro-5-methoxyphenyl)pyrrolidine;hydrochloride
CID 146049321
2-fluoro-6-methoxy-4-pyrrolidin-2-ylphenol
CID 77131485
2-chloro-6-methoxy-4-[(2S)-pyrrolidin-2-yl]phenol
CID 66519193
2-chloro-6-methoxy-4-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196156
(2R)-2-(4-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 66518898
(2S)-2-(3,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171194815
2-(3,5-difluoro-4-methoxyphenyl)pyrrolidine
CID 77131566
(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine
CID 66519768
(2R)-2-(3-chloro-4,5-dimethoxyphenyl)azepane
CID 7144642
2-bromo-6-methoxy-4-[(2R)-piperidin-2-yl]phenol
CID 131429410
2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine
CID 117391561

Frequently Asked Questions

What is the IUPAC name of CID 176965942?
The IUPAC name of CID 176965942 (CID 176965942) is not available.
What is the SMILES notation for CID 176965942?
The canonical SMILES for CID 176965942 is [B]c1c(OC)cc(C2CCCN2)cc1OC.
What is the InChIKey of CID 176965942?
The InChIKey is DNWZSXXQGBTXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO2/c1-15-10-6-8(9-4-3-5-14-9)7-11(16-2)12(10)13/h6-7,9,14H,3-5H2,1-2H3.
What are the key properties of CID 176965942?
CID 176965942 has a molecular weight of 217.08 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176965942 is sourced from PubChem (CID 176965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).