CID 88854154

C12H13BN4O — CID 88854154

IUPAC—
SMILES[B]c1ccccc1N/N=C(\C#N)C(=O)NCCC
InChIInChI=1S/C12H13BN4O/c1-2-7-15-12(18)11(8-14)17-16-10-6-4-3-5-9(10)13/h3-6,16H,2,7H2,1H3,(H,15,18)/b17-11+
InChIKeyZRGDYDWYZWBSAZ-GZTJUZNOSA-N
MW240.08 g/mol
LogP0.30
Rot. Bonds5

About CID 88854154

CID 88854154 (PubChem CID 88854154) has the molecular formula C12H13BN4O and a molecular weight of 240.08 g/mol.

Molecular Properties

Compound NameCID 88854154
PubChem CID88854154
Molecular FormulaC12H13BN4O
Molecular Weight240.08 g/mol
Exact Mass240.12
IUPAC Name—
SMILES[B]c1ccccc1N/N=C(\C#N)C(=O)NCCC
InChIInChI=1S/C12H13BN4O/c1-2-7-15-12(18)11(8-14)17-16-10-6-4-3-5-9(10)13/h3-6,16H,2,7H2,1H3,(H,15,18)/b17-11+
InChIKeyZRGDYDWYZWBSAZ-GZTJUZNOSA-N
XLogP0.30
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 88854154?
The IUPAC name of CID 88854154 (CID 88854154) is not available.
What is the SMILES notation for CID 88854154?
The canonical SMILES for CID 88854154 is [B]c1ccccc1N/N=C(\C#N)C(=O)NCCC.
What is the InChIKey of CID 88854154?
The InChIKey is ZRGDYDWYZWBSAZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C12H13BN4O/c1-2-7-15-12(18)11(8-14)17-16-10-6-4-3-5-9(10)13/h3-6,16H,2,7H2,1H3,(H,15,18)/b17-11+.
What are the key properties of CID 88854154?
CID 88854154 has a molecular weight of 240.08 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88854154 is sourced from PubChem (CID 88854154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).