CID 174081029

C15H13BN4O2 — CID 174081029

IUPAC—
SMILES[B]c1ccc(-c2ccc(C(=O)N3CC(C(N)=O)C3)nn2)cc1
InChIInChI=1S/C15H13BN4O2/c16-11-3-1-9(2-4-11)12-5-6-13(19-18-12)15(22)20-7-10(8-20)14(17)21/h1-6,10H,7-8H2,(H2,17,21)
InChIKeyYSZRSYFYVKGHDP-UHFFFAOYSA-N
MW292.11 g/mol
LogP-0.51
Rot. Bonds3

About CID 174081029

CID 174081029 (PubChem CID 174081029) has the molecular formula C15H13BN4O2 and a molecular weight of 292.11 g/mol.

Molecular Properties

Compound NameCID 174081029
PubChem CID174081029
Molecular FormulaC15H13BN4O2
Molecular Weight292.11 g/mol
Exact Mass292.11
IUPAC Name—
SMILES[B]c1ccc(-c2ccc(C(=O)N3CC(C(N)=O)C3)nn2)cc1
InChIInChI=1S/C15H13BN4O2/c16-11-3-1-9(2-4-11)12-5-6-13(19-18-12)15(22)20-7-10(8-20)14(17)21/h1-6,10H,7-8H2,(H2,17,21)
InChIKeyYSZRSYFYVKGHDP-UHFFFAOYSA-N
XLogP-0.51
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.11
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174081029?
The IUPAC name of CID 174081029 (CID 174081029) is not available.
What is the SMILES notation for CID 174081029?
The canonical SMILES for CID 174081029 is [B]c1ccc(-c2ccc(C(=O)N3CC(C(N)=O)C3)nn2)cc1.
What is the InChIKey of CID 174081029?
The InChIKey is YSZRSYFYVKGHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN4O2/c16-11-3-1-9(2-4-11)12-5-6-13(19-18-12)15(22)20-7-10(8-20)14(17)21/h1-6,10H,7-8H2,(H2,17,21).
What are the key properties of CID 174081029?
CID 174081029 has a molecular weight of 292.11 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174081029 is sourced from PubChem (CID 174081029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).