CID 178023089

C15H20BN3 — CID 178023089

IUPAC—
SMILES[B]C(=C/C)/C=C(\C=C)C1(c2nncn2C)CC(C)C1
InChIInChI=1S/C15H20BN3/c1-5-12(7-13(16)6-2)15(8-11(3)9-15)14-18-17-10-19(14)4/h5-7,10-11H,1,8-9H2,2-4H3/b12-7+,13-6+
InChIKeySOOSAINGLBGOHX-GTAKWKLUSA-N
MW253.16 g/mol
LogP2.67
Rot. Bonds4

About CID 178023089

CID 178023089 (PubChem CID 178023089) has the molecular formula C15H20BN3 and a molecular weight of 253.16 g/mol.

Molecular Properties

Compound NameCID 178023089
PubChem CID178023089
Molecular FormulaC15H20BN3
Molecular Weight253.16 g/mol
Exact Mass253.18
IUPAC Name—
SMILES[B]C(=C/C)/C=C(\C=C)C1(c2nncn2C)CC(C)C1
InChIInChI=1S/C15H20BN3/c1-5-12(7-13(16)6-2)15(8-11(3)9-15)14-18-17-10-19(14)4/h5-7,10-11H,1,8-9H2,2-4H3/b12-7+,13-6+
InChIKeySOOSAINGLBGOHX-GTAKWKLUSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178023089?
The IUPAC name of CID 178023089 (CID 178023089) is not available.
What is the SMILES notation for CID 178023089?
The canonical SMILES for CID 178023089 is [B]C(=C/C)/C=C(\C=C)C1(c2nncn2C)CC(C)C1.
What is the InChIKey of CID 178023089?
The InChIKey is SOOSAINGLBGOHX-GTAKWKLUSA-N. The full InChI is InChI=1S/C15H20BN3/c1-5-12(7-13(16)6-2)15(8-11(3)9-15)14-18-17-10-19(14)4/h5-7,10-11H,1,8-9H2,2-4H3/b12-7+,13-6+.
What are the key properties of CID 178023089?
CID 178023089 has a molecular weight of 253.16 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178023089 is sourced from PubChem (CID 178023089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).