CID 21040839

C15H18B2ClN3O5 — CID 21040839

IUPAC—
SMILESC[B]OCC1OC(n2cc(C=O)c3c(Cl)ncnc32)C(C)(O)C1O[B]C
InChIInChI=1S/C15H18B2ClN3O5/c1-15(23)11(26-17-3)9(6-24-16-2)25-14(15)21-4-8(5-22)10-12(18)19-7-20-13(10)21/h4-5,7,9,11,14,23H,6H2,1-3H3
InChIKeyCGLPPNNOXKAUMY-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.28
Rot. Bonds7

About CID 21040839

CID 21040839 (PubChem CID 21040839) has the molecular formula C15H18B2ClN3O5 and a molecular weight of 377.40 g/mol.

Molecular Properties

Compound NameCID 21040839
PubChem CID21040839
Molecular FormulaC15H18B2ClN3O5
Molecular Weight377.40 g/mol
Exact Mass377.11
IUPAC Name—
SMILESC[B]OCC1OC(n2cc(C=O)c3c(Cl)ncnc32)C(C)(O)C1O[B]C
InChIInChI=1S/C15H18B2ClN3O5/c1-15(23)11(26-17-3)9(6-24-16-2)25-14(15)21-4-8(5-22)10-12(18)19-7-20-13(10)21/h4-5,7,9,11,14,23H,6H2,1-3H3
InChIKeyCGLPPNNOXKAUMY-UHFFFAOYSA-N
XLogP1.28
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21040839?
The IUPAC name of CID 21040839 (CID 21040839) is not available.
What is the SMILES notation for CID 21040839?
The canonical SMILES for CID 21040839 is C[B]OCC1OC(n2cc(C=O)c3c(Cl)ncnc32)C(C)(O)C1O[B]C.
What is the InChIKey of CID 21040839?
The InChIKey is CGLPPNNOXKAUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18B2ClN3O5/c1-15(23)11(26-17-3)9(6-24-16-2)25-14(15)21-4-8(5-22)10-12(18)19-7-20-13(10)21/h4-5,7,9,11,14,23H,6H2,1-3H3.
What are the key properties of CID 21040839?
CID 21040839 has a molecular weight of 377.40 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21040839 is sourced from PubChem (CID 21040839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).