CID 90236360

C17H17BrN2O7 — CID 90236360

IUPAC—
SMILESCC1(C)Oc2ccc(Br)cc2C2(COC(N(C(=O)O)C(=O)O)=N2)C12COC2
InChIInChI=1S/C17H17BrN2O7/c1-15(2)16(6-25-7-16)17(10-5-9(18)3-4-11(10)27-15)8-26-12(19-17)20(13(21)22)14(23)24/h3-5H,6-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCWEZLIGEBCMTBT-UHFFFAOYSA-N
MW441.23 g/mol
LogP2.88
Rot. Bonds

About CID 90236360

CID 90236360 (PubChem CID 90236360) has the molecular formula C17H17BrN2O7 and a molecular weight of 441.23 g/mol.

Molecular Properties

Compound NameCID 90236360
PubChem CID90236360
Molecular FormulaC17H17BrN2O7
Molecular Weight441.23 g/mol
Exact Mass440.02
IUPAC Name—
SMILESCC1(C)Oc2ccc(Br)cc2C2(COC(N(C(=O)O)C(=O)O)=N2)C12COC2
InChIInChI=1S/C17H17BrN2O7/c1-15(2)16(6-25-7-16)17(10-5-9(18)3-4-11(10)27-15)8-26-12(19-17)20(13(21)22)14(23)24/h3-5H,6-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCWEZLIGEBCMTBT-UHFFFAOYSA-N
XLogP2.88
TPSA117.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 90236360?
The IUPAC name of CID 90236360 (CID 90236360) is not available.
What is the SMILES notation for CID 90236360?
The canonical SMILES for CID 90236360 is CC1(C)Oc2ccc(Br)cc2C2(COC(N(C(=O)O)C(=O)O)=N2)C12COC2.
What is the InChIKey of CID 90236360?
The InChIKey is CWEZLIGEBCMTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O7/c1-15(2)16(6-25-7-16)17(10-5-9(18)3-4-11(10)27-15)8-26-12(19-17)20(13(21)22)14(23)24/h3-5H,6-8H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of CID 90236360?
CID 90236360 has a molecular weight of 441.23 g/mol, XLogP of 2.88, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90236360 is sourced from PubChem (CID 90236360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).