CID 177136717

C18H18BN3 — CID 177136717

IUPAC—
SMILES[B]/N=C(/c1cnccc1C)N(CC=C)C(=C)c1ccccc1
InChIInChI=1S/C18H18BN3/c1-4-12-22(15(3)16-8-6-5-7-9-16)18(21-19)17-13-20-11-10-14(17)2/h4-11,13H,1,3,12H2,2H3/b21-18-
InChIKeyNBCJAIRAJYOWEZ-UZYVYHOESA-N
MW287.18 g/mol
LogP3.38
Rot. Bonds5

About CID 177136717

CID 177136717 (PubChem CID 177136717) has the molecular formula C18H18BN3 and a molecular weight of 287.18 g/mol.

Molecular Properties

Compound NameCID 177136717
PubChem CID177136717
Molecular FormulaC18H18BN3
Molecular Weight287.18 g/mol
Exact Mass287.16
IUPAC Name—
SMILES[B]/N=C(/c1cnccc1C)N(CC=C)C(=C)c1ccccc1
InChIInChI=1S/C18H18BN3/c1-4-12-22(15(3)16-8-6-5-7-9-16)18(21-19)17-13-20-11-10-14(17)2/h4-11,13H,1,3,12H2,2H3/b21-18-
InChIKeyNBCJAIRAJYOWEZ-UZYVYHOESA-N
XLogP3.38
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177136717?
The IUPAC name of CID 177136717 (CID 177136717) is not available.
What is the SMILES notation for CID 177136717?
The canonical SMILES for CID 177136717 is [B]/N=C(/c1cnccc1C)N(CC=C)C(=C)c1ccccc1.
What is the InChIKey of CID 177136717?
The InChIKey is NBCJAIRAJYOWEZ-UZYVYHOESA-N. The full InChI is InChI=1S/C18H18BN3/c1-4-12-22(15(3)16-8-6-5-7-9-16)18(21-19)17-13-20-11-10-14(17)2/h4-11,13H,1,3,12H2,2H3/b21-18-.
What are the key properties of CID 177136717?
CID 177136717 has a molecular weight of 287.18 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177136717 is sourced from PubChem (CID 177136717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).