CID 163236081

C6H6BNO2 — CID 163236081

IUPAC—
SMILES[B]C1=CCCC([N+](=O)[O-])=C1
InChIInChI=1S/C6H6BNO2/c7-5-2-1-3-6(4-5)8(9)10/h2,4H,1,3H2
InChIKeyKSFLOENTCXYBID-UHFFFAOYSA-N
MW134.93 g/mol
LogP0.99
Rot. Bonds1

About CID 163236081

CID 163236081 (PubChem CID 163236081) has the molecular formula C6H6BNO2 and a molecular weight of 134.93 g/mol.

Molecular Properties

Compound NameCID 163236081
PubChem CID163236081
Molecular FormulaC6H6BNO2
Molecular Weight134.93 g/mol
Exact Mass135.05
IUPAC Name—
SMILES[B]C1=CCCC([N+](=O)[O-])=C1
InChIInChI=1S/C6H6BNO2/c7-5-2-1-3-6(4-5)8(9)10/h2,4H,1,3H2
InChIKeyKSFLOENTCXYBID-UHFFFAOYSA-N
XLogP0.99
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.93
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of CID 163236081?
The IUPAC name of CID 163236081 (CID 163236081) is not available.
What is the SMILES notation for CID 163236081?
The canonical SMILES for CID 163236081 is [B]C1=CCCC([N+](=O)[O-])=C1.
What is the InChIKey of CID 163236081?
The InChIKey is KSFLOENTCXYBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BNO2/c7-5-2-1-3-6(4-5)8(9)10/h2,4H,1,3H2.
What are the key properties of CID 163236081?
CID 163236081 has a molecular weight of 134.93 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163236081 is sourced from PubChem (CID 163236081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).