CID 164909055

C18H20BN6O3 — CID 164909055

IUPAC—
SMILESN#C[B]CC(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)C1CC1
InChIInChI=1S/C10H11NO2.C8H9BN5O/c11-8-3-1-2-4-9(8)13-10(12)7-5-6-7;10-4-9-3-7(15)13-6-2-1-5(11)8(12)14-6/h1-4,7H,5-6,11H2;1-2H,3,11H2,(H3,12,13,14,15)
InChIKeyAGOMPOIHUGZOSW-UHFFFAOYSA-N
MW379.21 g/mol
LogP1.37
Rot. Bonds5

About CID 164909055

CID 164909055 (PubChem CID 164909055) has the molecular formula C18H20BN6O3 and a molecular weight of 379.21 g/mol.

Molecular Properties

Compound NameCID 164909055
PubChem CID164909055
Molecular FormulaC18H20BN6O3
Molecular Weight379.21 g/mol
Exact Mass379.17
IUPAC Name—
SMILESN#C[B]CC(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)C1CC1
InChIInChI=1S/C10H11NO2.C8H9BN5O/c11-8-3-1-2-4-9(8)13-10(12)7-5-6-7;10-4-9-3-7(15)13-6-2-1-5(11)8(12)14-6/h1-4,7H,5-6,11H2;1-2H,3,11H2,(H3,12,13,14,15)
InChIKeyAGOMPOIHUGZOSW-UHFFFAOYSA-N
XLogP1.37
TPSA170.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164909055?
The IUPAC name of CID 164909055 (CID 164909055) is not available.
What is the SMILES notation for CID 164909055?
The canonical SMILES for CID 164909055 is N#C[B]CC(=O)Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)C1CC1.
What is the InChIKey of CID 164909055?
The InChIKey is AGOMPOIHUGZOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C8H9BN5O/c11-8-3-1-2-4-9(8)13-10(12)7-5-6-7;10-4-9-3-7(15)13-6-2-1-5(11)8(12)14-6/h1-4,7H,5-6,11H2;1-2H,3,11H2,(H3,12,13,14,15).
What are the key properties of CID 164909055?
CID 164909055 has a molecular weight of 379.21 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164909055 is sourced from PubChem (CID 164909055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).