CID 89325071

C16H15BN4O — CID 89325071

IUPAC—
SMILES[B]c1cc(-c2ccccc2)cc2[nH]c(NC(=O)NCC)nc12
InChIInChI=1S/C16H15BN4O/c1-2-18-16(22)21-15-19-13-9-11(8-12(17)14(13)20-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,18,19,20,21,22)
InChIKeyVOCOLXBZQJUOIP-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.17
Rot. Bonds3

About CID 89325071

CID 89325071 (PubChem CID 89325071) has the molecular formula C16H15BN4O and a molecular weight of 290.13 g/mol.

Molecular Properties

Compound NameCID 89325071
PubChem CID89325071
Molecular FormulaC16H15BN4O
Molecular Weight290.13 g/mol
Exact Mass290.13
IUPAC Name—
SMILES[B]c1cc(-c2ccccc2)cc2[nH]c(NC(=O)NCC)nc12
InChIInChI=1S/C16H15BN4O/c1-2-18-16(22)21-15-19-13-9-11(8-12(17)14(13)20-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,18,19,20,21,22)
InChIKeyVOCOLXBZQJUOIP-UHFFFAOYSA-N
XLogP2.17
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 89325071?
The IUPAC name of CID 89325071 (CID 89325071) is not available.
What is the SMILES notation for CID 89325071?
The canonical SMILES for CID 89325071 is [B]c1cc(-c2ccccc2)cc2[nH]c(NC(=O)NCC)nc12.
What is the InChIKey of CID 89325071?
The InChIKey is VOCOLXBZQJUOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BN4O/c1-2-18-16(22)21-15-19-13-9-11(8-12(17)14(13)20-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,18,19,20,21,22).
What are the key properties of CID 89325071?
CID 89325071 has a molecular weight of 290.13 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89325071 is sourced from PubChem (CID 89325071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).