1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide

C13H16BrNO — CID 87498020

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide
SMILESBr.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.BrH/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;/h1-4,8,10,13-15H,5-7H2;1H
InChIKeyOCYJJQHAOMADKX-UHFFFAOYSA-N
MW282.18 g/mol
LogP0.67
Rot. Bonds

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide (PubChem CID 87498020) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide
PubChem CID87498020
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide
SMILESBr.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.BrH/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;/h1-4,8,10,13-15H,5-7H2;1H
InChIKeyOCYJJQHAOMADKX-UHFFFAOYSA-N
XLogP0.67
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Octahydrocyclohepta[b]indol-2-ol
CID 129696546
9-Hydroxymethyloctahydroacridine
CID 129780751
1,2,3,4,4a,5-Hexahydrophenanthridin-4-ol
CID 22729348
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol
CID 87498021
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;hydrochloride
CID 87538998
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;sulfuric acid
CID 87539292
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;methanesulfonic acid
CID 87539330
1,2,3,4,4a,5-Hexahydrophenanthridin-2-ol;oxalic acid
CID 87539604
1,2,3,4,4a,5-Hexahydrophenanthridin-3-ol
CID 87990529
1,2,3,4,4a,5-Hexahydrophenanthridin-2-yl hydrogen sulfate
CID 140633803

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide (CID 87498020) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide is Br.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide?
The InChIKey is OCYJJQHAOMADKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.BrH/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;/h1-4,8,10,13-15H,5-7H2;1H.
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide has a molecular weight of 282.18 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;hydrobromide is sourced from PubChem (CID 87498020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).