CID 89023491

C16H12BN5O — CID 89023491

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12
InChIInChI=1S/C16H12BN5O/c17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14/h1-8,10,19H,9H2
InChIKeyMBDUNLILEHPVDW-UHFFFAOYSA-N
MW301.12 g/mol
LogP1.79
Rot. Bonds4

About CID 89023491

CID 89023491 (PubChem CID 89023491) has the molecular formula C16H12BN5O and a molecular weight of 301.12 g/mol.

Molecular Properties

Compound NameCID 89023491
PubChem CID89023491
Molecular FormulaC16H12BN5O
Molecular Weight301.12 g/mol
Exact Mass301.11
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12
InChIInChI=1S/C16H12BN5O/c17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14/h1-8,10,19H,9H2
InChIKeyMBDUNLILEHPVDW-UHFFFAOYSA-N
XLogP1.79
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 89023533
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CID 89057786
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CID 89056168
CID 89056168
CID 89056124
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CID 89333624
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CID 89056038
CID 89056038
3-bromo-5-(2-bromophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066638

Frequently Asked Questions

What is the IUPAC name of CID 89023491?
The IUPAC name of CID 89023491 (CID 89023491) is not available.
What is the SMILES notation for CID 89023491?
The canonical SMILES for CID 89023491 is [B]c1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12.
What is the InChIKey of CID 89023491?
The InChIKey is MBDUNLILEHPVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN5O/c17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14/h1-8,10,19H,9H2.
What are the key properties of CID 89023491?
CID 89023491 has a molecular weight of 301.12 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89023491 is sourced from PubChem (CID 89023491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).