CID 89044301

C16H13BN4O — CID 89044301

IUPAC—
SMILES[B]c1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1
InChIInChI=1S/C16H13BN4O/c17-11-4-1-3-10(7-11)8-19-16-13-6-2-5-12(15(18)22)14(13)20-9-21-16/h1-7,9H,8H2,(H2,18,22)(H,19,20,21)
InChIKeyRFSPCMJIDDVQPV-UHFFFAOYSA-N
MW288.12 g/mol
LogP1.13
Rot. Bonds4

About CID 89044301

CID 89044301 (PubChem CID 89044301) has the molecular formula C16H13BN4O and a molecular weight of 288.12 g/mol.

Molecular Properties

Compound NameCID 89044301
PubChem CID89044301
Molecular FormulaC16H13BN4O
Molecular Weight288.12 g/mol
Exact Mass288.12
IUPAC Name—
SMILES[B]c1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1
InChIInChI=1S/C16H13BN4O/c17-11-4-1-3-10(7-11)8-19-16-13-6-2-5-12(15(18)22)14(13)20-9-21-16/h1-7,9H,8H2,(H2,18,22)(H,19,20,21)
InChIKeyRFSPCMJIDDVQPV-UHFFFAOYSA-N
XLogP1.13
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 51.13
H-Bond Donors ≤ 52
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 89044301?
The IUPAC name of CID 89044301 (CID 89044301) is not available.
What is the SMILES notation for CID 89044301?
The canonical SMILES for CID 89044301 is [B]c1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1.
What is the InChIKey of CID 89044301?
The InChIKey is RFSPCMJIDDVQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BN4O/c17-11-4-1-3-10(7-11)8-19-16-13-6-2-5-12(15(18)22)14(13)20-9-21-16/h1-7,9H,8H2,(H2,18,22)(H,19,20,21).
What are the key properties of CID 89044301?
CID 89044301 has a molecular weight of 288.12 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89044301 is sourced from PubChem (CID 89044301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).