CID 174112007

C18H20BN2O4 — CID 174112007

IUPAC—
SMILESO=C1C2C3CCC4CC5CCC(C3)C2C(=O)N1[B]N1C(=O)C4C5C1=O
InChIInChI=1S/C18H20BN2O4/c22-15-11-7-1-2-8-6-10-4-3-9(5-7)13(11)17(24)20(15)19-21-16(23)12(8)14(10)18(21)25/h7-14H,1-6H2
InChIKeyYKGAYCOWIDHUOJ-UHFFFAOYSA-N
MW339.18 g/mol
LogP0.58
Rot. Bonds

About CID 174112007

CID 174112007 (PubChem CID 174112007) has the molecular formula C18H20BN2O4 and a molecular weight of 339.18 g/mol.

Molecular Properties

Compound NameCID 174112007
PubChem CID174112007
Molecular FormulaC18H20BN2O4
Molecular Weight339.18 g/mol
Exact Mass339.15
IUPAC Name—
SMILESO=C1C2C3CCC4CC5CCC(C3)C2C(=O)N1[B]N1C(=O)C4C5C1=O
InChIInChI=1S/C18H20BN2O4/c22-15-11-7-1-2-8-6-10-4-3-9(5-7)13(11)17(24)20(15)19-21-16(23)12(8)14(10)18(21)25/h7-14H,1-6H2
InChIKeyYKGAYCOWIDHUOJ-UHFFFAOYSA-N
XLogP0.58
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174112007?
The IUPAC name of CID 174112007 (CID 174112007) is not available.
What is the SMILES notation for CID 174112007?
The canonical SMILES for CID 174112007 is O=C1C2C3CCC4CC5CCC(C3)C2C(=O)N1[B]N1C(=O)C4C5C1=O.
What is the InChIKey of CID 174112007?
The InChIKey is YKGAYCOWIDHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN2O4/c22-15-11-7-1-2-8-6-10-4-3-9(5-7)13(11)17(24)20(15)19-21-16(23)12(8)14(10)18(21)25/h7-14H,1-6H2.
What are the key properties of CID 174112007?
CID 174112007 has a molecular weight of 339.18 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174112007 is sourced from PubChem (CID 174112007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).