CID 156720431

C16H23BN2O4 — CID 156720431

IUPAC—
SMILESCC.O=C(O)c1ccc([N+](=O)[O-])cc1.[B]N1CC2CCCC2C1
InChIInChI=1S/C7H12BN.C7H5NO4.C2H6/c8-9-4-6-2-1-3-7(6)5-9;9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h6-7H,1-5H2;1-4H,(H,9,10);1-2H3
InChIKeyIADCGESCNTXSER-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.12
Rot. Bonds2

About CID 156720431

CID 156720431 (PubChem CID 156720431) has the molecular formula C16H23BN2O4 and a molecular weight of 318.18 g/mol.

Molecular Properties

Compound NameCID 156720431
PubChem CID156720431
Molecular FormulaC16H23BN2O4
Molecular Weight318.18 g/mol
Exact Mass318.18
IUPAC Name—
SMILESCC.O=C(O)c1ccc([N+](=O)[O-])cc1.[B]N1CC2CCCC2C1
InChIInChI=1S/C7H12BN.C7H5NO4.C2H6/c8-9-4-6-2-1-3-7(6)5-9;9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h6-7H,1-5H2;1-4H,(H,9,10);1-2H3
InChIKeyIADCGESCNTXSER-UHFFFAOYSA-N
XLogP3.12
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of CID 156720431?
The IUPAC name of CID 156720431 (CID 156720431) is not available.
What is the SMILES notation for CID 156720431?
The canonical SMILES for CID 156720431 is CC.O=C(O)c1ccc([N+](=O)[O-])cc1.[B]N1CC2CCCC2C1.
What is the InChIKey of CID 156720431?
The InChIKey is IADCGESCNTXSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN.C7H5NO4.C2H6/c8-9-4-6-2-1-3-7(6)5-9;9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h6-7H,1-5H2;1-4H,(H,9,10);1-2H3.
What are the key properties of CID 156720431?
CID 156720431 has a molecular weight of 318.18 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156720431 is sourced from PubChem (CID 156720431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).