CID 88913923

C11H12BN3O — CID 88913923

IUPAC—
SMILES[B]N(c1ccc(CC#N)cc1)N(C)C(C)=O
InChIInChI=1S/C11H12BN3O/c1-9(16)14(2)15(12)11-5-3-10(4-6-11)7-8-13/h3-6H,7H2,1-2H3
InChIKeyKEVIQMKACGRVRJ-UHFFFAOYSA-N
MW213.05 g/mol
LogP1.04
Rot. Bonds3

About CID 88913923

CID 88913923 (PubChem CID 88913923) has the molecular formula C11H12BN3O and a molecular weight of 213.05 g/mol.

Molecular Properties

Compound NameCID 88913923
PubChem CID88913923
Molecular FormulaC11H12BN3O
Molecular Weight213.05 g/mol
Exact Mass213.11
IUPAC Name—
SMILES[B]N(c1ccc(CC#N)cc1)N(C)C(C)=O
InChIInChI=1S/C11H12BN3O/c1-9(16)14(2)15(12)11-5-3-10(4-6-11)7-8-13/h3-6H,7H2,1-2H3
InChIKeyKEVIQMKACGRVRJ-UHFFFAOYSA-N
XLogP1.04
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.05
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 88913923?
The IUPAC name of CID 88913923 (CID 88913923) is not available.
What is the SMILES notation for CID 88913923?
The canonical SMILES for CID 88913923 is [B]N(c1ccc(CC#N)cc1)N(C)C(C)=O.
What is the InChIKey of CID 88913923?
The InChIKey is KEVIQMKACGRVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BN3O/c1-9(16)14(2)15(12)11-5-3-10(4-6-11)7-8-13/h3-6H,7H2,1-2H3.
What are the key properties of CID 88913923?
CID 88913923 has a molecular weight of 213.05 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88913923 is sourced from PubChem (CID 88913923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).