CID 159928766

C7H5BFNO2 — CID 159928766

IUPAC—
SMILES[B]Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C7H5BFNO2/c8-4-5-2-1-3-6(7(5)9)10(11)12/h1-3H,4H2
InChIKeyMKXZYAUKBDZGIH-UHFFFAOYSA-N
MW164.93 g/mol
LogP1.40
Rot. Bonds2

About CID 159928766

CID 159928766 (PubChem CID 159928766) has the molecular formula C7H5BFNO2 and a molecular weight of 164.93 g/mol.

Molecular Properties

Compound NameCID 159928766
PubChem CID159928766
Molecular FormulaC7H5BFNO2
Molecular Weight164.93 g/mol
Exact Mass165.04
IUPAC Name—
SMILES[B]Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C7H5BFNO2/c8-4-5-2-1-3-6(7(5)9)10(11)12/h1-3H,4H2
InChIKeyMKXZYAUKBDZGIH-UHFFFAOYSA-N
XLogP1.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.93
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 167576969
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CID 70295850
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
2-fluoro-3-nitrobenzenethiol
CID 150966196

Frequently Asked Questions

What is the IUPAC name of CID 159928766?
The IUPAC name of CID 159928766 (CID 159928766) is not available.
What is the SMILES notation for CID 159928766?
The canonical SMILES for CID 159928766 is [B]Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of CID 159928766?
The InChIKey is MKXZYAUKBDZGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BFNO2/c8-4-5-2-1-3-6(7(5)9)10(11)12/h1-3H,4H2.
What are the key properties of CID 159928766?
CID 159928766 has a molecular weight of 164.93 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159928766 is sourced from PubChem (CID 159928766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).