CID 158980209

C12H20BNO4 — CID 158980209

IUPAC—
SMILESCCCC(=O)O.C[N+](=O)[O-].[B]C.c1ccccc1
InChIInChI=1S/C6H6.C4H8O2.CH3B.CH3NO2/c1-2-4-6-5-3-1;1-2-3-4(5)6;1-2;1-2(3)4/h1-6H;2-3H2,1H3,(H,5,6);1H3;1H3
InChIKeyBSYWNVGNNFEYPX-UHFFFAOYSA-N
MW253.11 g/mol
LogP2.65
Rot. Bonds2

About CID 158980209

CID 158980209 (PubChem CID 158980209) has the molecular formula C12H20BNO4 and a molecular weight of 253.11 g/mol.

Molecular Properties

Compound NameCID 158980209
PubChem CID158980209
Molecular FormulaC12H20BNO4
Molecular Weight253.11 g/mol
Exact Mass253.15
IUPAC Name—
SMILESCCCC(=O)O.C[N+](=O)[O-].[B]C.c1ccccc1
InChIInChI=1S/C6H6.C4H8O2.CH3B.CH3NO2/c1-2-4-6-5-3-1;1-2-3-4(5)6;1-2;1-2(3)4/h1-6H;2-3H2,1H3,(H,5,6);1H3;1H3
InChIKeyBSYWNVGNNFEYPX-UHFFFAOYSA-N
XLogP2.65
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 52.65
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of CID 158980209?
The IUPAC name of CID 158980209 (CID 158980209) is not available.
What is the SMILES notation for CID 158980209?
The canonical SMILES for CID 158980209 is CCCC(=O)O.C[N+](=O)[O-].[B]C.c1ccccc1.
What is the InChIKey of CID 158980209?
The InChIKey is BSYWNVGNNFEYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H8O2.CH3B.CH3NO2/c1-2-4-6-5-3-1;1-2-3-4(5)6;1-2;1-2(3)4/h1-6H;2-3H2,1H3,(H,5,6);1H3;1H3.
What are the key properties of CID 158980209?
CID 158980209 has a molecular weight of 253.11 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158980209 is sourced from PubChem (CID 158980209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).