CID 90025002

C14H15BrN2O2 — CID 90025002

IUPAC—
SMILESNC1=NC2(COC1)c1cc(Br)ccc1OCC21CC1
InChIInChI=1S/C14H15BrN2O2/c15-9-1-2-11-10(5-9)14(8-18-6-12(16)17-14)13(3-4-13)7-19-11/h1-2,5H,3-4,6-8H2,(H2,16,17)
InChIKeyVDIQADCRFALOMC-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.20
Rot. Bonds

About CID 90025002

CID 90025002 (PubChem CID 90025002) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol.

Molecular Properties

Compound NameCID 90025002
PubChem CID90025002
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name—
SMILESNC1=NC2(COC1)c1cc(Br)ccc1OCC21CC1
InChIInChI=1S/C14H15BrN2O2/c15-9-1-2-11-10(5-9)14(8-18-6-12(16)17-14)13(3-4-13)7-19-11/h1-2,5H,3-4,6-8H2,(H2,16,17)
InChIKeyVDIQADCRFALOMC-UHFFFAOYSA-N
XLogP2.20
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 90025002?
The IUPAC name of CID 90025002 (CID 90025002) is not available.
What is the SMILES notation for CID 90025002?
The canonical SMILES for CID 90025002 is NC1=NC2(COC1)c1cc(Br)ccc1OCC21CC1.
What is the InChIKey of CID 90025002?
The InChIKey is VDIQADCRFALOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-9-1-2-11-10(5-9)14(8-18-6-12(16)17-14)13(3-4-13)7-19-11/h1-2,5H,3-4,6-8H2,(H2,16,17).
What are the key properties of CID 90025002?
CID 90025002 has a molecular weight of 323.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90025002 is sourced from PubChem (CID 90025002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).