CID 174100950

C12H13BO2 — CID 174100950

IUPAC—
SMILES[B]C1C=c2cc(OCOC)ccc2=CC1
InChIInChI=1S/C12H13BO2/c1-14-8-15-12-5-3-9-2-4-11(13)6-10(9)7-12/h2-3,5-7,11H,4,8H2,1H3
InChIKeyMJBARLNRFKIEPT-UHFFFAOYSA-N
MW200.05 g/mol
LogP0.59
Rot. Bonds3

About CID 174100950

CID 174100950 (PubChem CID 174100950) has the molecular formula C12H13BO2 and a molecular weight of 200.05 g/mol.

Molecular Properties

Compound NameCID 174100950
PubChem CID174100950
Molecular FormulaC12H13BO2
Molecular Weight200.05 g/mol
Exact Mass200.10
IUPAC Name—
SMILES[B]C1C=c2cc(OCOC)ccc2=CC1
InChIInChI=1S/C12H13BO2/c1-14-8-15-12-5-3-9-2-4-11(13)6-10(9)7-12/h2-3,5-7,11H,4,8H2,1H3
InChIKeyMJBARLNRFKIEPT-UHFFFAOYSA-N
XLogP0.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.05
LogP ≤ 50.59
H-Bond Donors ≤ 50
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

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2-bromo-1-chloro-4-(methoxymethoxy)benzene
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CID 83236358
(3R)-2,2,3-trideuterio-3-[3-(methoxymethoxy)phenyl]oxirane
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Frequently Asked Questions

What is the IUPAC name of CID 174100950?
The IUPAC name of CID 174100950 (CID 174100950) is not available.
What is the SMILES notation for CID 174100950?
The canonical SMILES for CID 174100950 is [B]C1C=c2cc(OCOC)ccc2=CC1.
What is the InChIKey of CID 174100950?
The InChIKey is MJBARLNRFKIEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO2/c1-14-8-15-12-5-3-9-2-4-11(13)6-10(9)7-12/h2-3,5-7,11H,4,8H2,1H3.
What are the key properties of CID 174100950?
CID 174100950 has a molecular weight of 200.05 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100950 is sourced from PubChem (CID 174100950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).