CID 88905077

C8H4BFN2O2 — CID 88905077

IUPAC—
SMILES[B]c1cc([N+](=O)[O-])cc(F)c1CC#N
InChIInChI=1S/C8H4BFN2O2/c9-7-3-5(12(13)14)4-8(10)6(7)1-2-11/h3-4H,1H2
InChIKeyVXFWHMYZJHADIW-UHFFFAOYSA-N
MW189.94 g/mol
LogP0.59
Rot. Bonds2

About CID 88905077

CID 88905077 (PubChem CID 88905077) has the molecular formula C8H4BFN2O2 and a molecular weight of 189.94 g/mol.

Molecular Properties

Compound NameCID 88905077
PubChem CID88905077
Molecular FormulaC8H4BFN2O2
Molecular Weight189.94 g/mol
Exact Mass190.03
IUPAC Name—
SMILES[B]c1cc([N+](=O)[O-])cc(F)c1CC#N
InChIInChI=1S/C8H4BFN2O2/c9-7-3-5(12(13)14)4-8(10)6(7)1-2-11/h3-4H,1H2
InChIKeyVXFWHMYZJHADIW-UHFFFAOYSA-N
XLogP0.59
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.94
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(2,4-difluoro-6-nitrophenyl)acetonitrile
CID 119024673
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
CID 53399258
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
2-[4-fluoro-3-[(4-nitrophenyl)methoxy]phenyl]acetonitrile
CID 22030638
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
2-fluoro-4-nitro-6-sulfanylbenzonitrile
CID 171011516
3-[2,6-difluoro-N-(2-methoxyethyl)-4-nitroanilino]propanenitrile
CID 103828734
4-(cyanomethyl)-3,5-difluorobenzonitrile
CID 118821709
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(2,4-dibromo-6-fluorophenyl)acetonitrile
CID 2773983
CID 168906625
CID 168906625

Frequently Asked Questions

What is the IUPAC name of CID 88905077?
The IUPAC name of CID 88905077 (CID 88905077) is not available.
What is the SMILES notation for CID 88905077?
The canonical SMILES for CID 88905077 is [B]c1cc([N+](=O)[O-])cc(F)c1CC#N.
What is the InChIKey of CID 88905077?
The InChIKey is VXFWHMYZJHADIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BFN2O2/c9-7-3-5(12(13)14)4-8(10)6(7)1-2-11/h3-4H,1H2.
What are the key properties of CID 88905077?
CID 88905077 has a molecular weight of 189.94 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88905077 is sourced from PubChem (CID 88905077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).