CID 140659181

C12H13BrN3O — CID 140659181

IUPAC—
SMILESO=C1Nc2ncc(Br)cc2CC12CC[N]CC2
InChIInChI=1S/C12H13BrN3O/c13-9-5-8-6-12(1-3-14-4-2-12)11(17)16-10(8)15-7-9/h5,7H,1-4,6H2,(H,15,16,17)
InChIKeyJMLTVXBONMJGRY-UHFFFAOYSA-N
MW295.16 g/mol
LogP1.72
Rot. Bonds

About CID 140659181

CID 140659181 (PubChem CID 140659181) has the molecular formula C12H13BrN3O and a molecular weight of 295.16 g/mol.

Molecular Properties

Compound NameCID 140659181
PubChem CID140659181
Molecular FormulaC12H13BrN3O
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name—
SMILESO=C1Nc2ncc(Br)cc2CC12CC[N]CC2
InChIInChI=1S/C12H13BrN3O/c13-9-5-8-6-12(1-3-14-4-2-12)11(17)16-10(8)15-7-9/h5,7H,1-4,6H2,(H,15,16,17)
InChIKeyJMLTVXBONMJGRY-UHFFFAOYSA-N
XLogP1.72
TPSA56.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 140659181?
The IUPAC name of CID 140659181 (CID 140659181) is not available.
What is the SMILES notation for CID 140659181?
The canonical SMILES for CID 140659181 is O=C1Nc2ncc(Br)cc2CC12CC[N]CC2.
What is the InChIKey of CID 140659181?
The InChIKey is JMLTVXBONMJGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN3O/c13-9-5-8-6-12(1-3-14-4-2-12)11(17)16-10(8)15-7-9/h5,7H,1-4,6H2,(H,15,16,17).
What are the key properties of CID 140659181?
CID 140659181 has a molecular weight of 295.16 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140659181 is sourced from PubChem (CID 140659181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).