CID 89110154

C9H9BFO2 — CID 89110154

IUPAC—
SMILES[B]=Cc1cc(OC)c(OC)cc1F
InChIInChI=1S/C9H9BFO2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-5H,1-2H3
InChIKeyNUWQOTDDGMDKLS-UHFFFAOYSA-N
MW178.98 g/mol
LogP1.16
Rot. Bonds3

About CID 89110154

CID 89110154 (PubChem CID 89110154) has the molecular formula C9H9BFO2 and a molecular weight of 178.98 g/mol.

Molecular Properties

Compound NameCID 89110154
PubChem CID89110154
Molecular FormulaC9H9BFO2
Molecular Weight178.98 g/mol
Exact Mass179.07
IUPAC Name—
SMILES[B]=Cc1cc(OC)c(OC)cc1F
InChIInChI=1S/C9H9BFO2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-5H,1-2H3
InChIKeyNUWQOTDDGMDKLS-UHFFFAOYSA-N
XLogP1.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.98
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4,5-dimethoxybenzene
CID 853175
(E)-1-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxymethanimine
CID 91937675
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
1-fluoro-4,5-dimethoxy-2-(2-phenylethenyl)benzene
CID 174823899
2-fluoro-4-methoxy-5-propoxybenzaldehyde
CID 22145775
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
5-cyclopent-3-en-1-yloxy-2-fluoro-4-methoxybenzaldehyde
CID 22145852
1-ethenyl-2-fluoro-5-methoxy-4-nitrobenzene
CID 59452963
2,3,4-trifluoro-6-methoxybenzaldehyde
CID 105443995
CID 87823096
CID 87823096
2,3,5,6-tetrafluoro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 3458864
4-fluoro-2-methoxy-5-methylbenzaldehyde
CID 54566251

Frequently Asked Questions

What is the IUPAC name of CID 89110154?
The IUPAC name of CID 89110154 (CID 89110154) is not available.
What is the SMILES notation for CID 89110154?
The canonical SMILES for CID 89110154 is [B]=Cc1cc(OC)c(OC)cc1F.
What is the InChIKey of CID 89110154?
The InChIKey is NUWQOTDDGMDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BFO2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-5H,1-2H3.
What are the key properties of CID 89110154?
CID 89110154 has a molecular weight of 178.98 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89110154 is sourced from PubChem (CID 89110154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).