CID 90056000

C16H17BrN2O3 — CID 90056000

IUPAC—
SMILESNC1=NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1
InChIInChI=1S/C16H17BrN2O3/c17-10-2-3-12-11(6-10)16(9-21-13(18)19-16)14(7-20-8-14)15(22-12)4-1-5-15/h2-3,6H,1,4-5,7-9H2,(H2,18,19)
InChIKeyRUGHZTZOMNIPQG-UHFFFAOYSA-N
MW365.23 g/mol
LogP2.32
Rot. Bonds

About CID 90056000

CID 90056000 (PubChem CID 90056000) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol.

Molecular Properties

Compound NameCID 90056000
PubChem CID90056000
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name—
SMILESNC1=NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1
InChIInChI=1S/C16H17BrN2O3/c17-10-2-3-12-11(6-10)16(9-21-13(18)19-16)14(7-20-8-14)15(22-12)4-1-5-15/h2-3,6H,1,4-5,7-9H2,(H2,18,19)
InChIKeyRUGHZTZOMNIPQG-UHFFFAOYSA-N
XLogP2.32
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 90056000?
The IUPAC name of CID 90056000 (CID 90056000) is not available.
What is the SMILES notation for CID 90056000?
The canonical SMILES for CID 90056000 is NC1=NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1.
What is the InChIKey of CID 90056000?
The InChIKey is RUGHZTZOMNIPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c17-10-2-3-12-11(6-10)16(9-21-13(18)19-16)14(7-20-8-14)15(22-12)4-1-5-15/h2-3,6H,1,4-5,7-9H2,(H2,18,19).
What are the key properties of CID 90056000?
CID 90056000 has a molecular weight of 365.23 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056000 is sourced from PubChem (CID 90056000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).