2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride

C13H14ClNO — CID 142809398

IUPAC2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride
SMILESCl.O=c1[nH]c2c(c3ccccc13)CCCC2
InChIInChI=1S/C13H13NO.ClH/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13;/h1-2,5,7H,3-4,6,8H2,(H,14,15);1H
InChIKeySBGWGOUQZKALAQ-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.83
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride

2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride (PubChem CID 142809398) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride
PubChem CID142809398
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride
SMILESCl.O=c1[nH]c2c(c3ccccc13)CCCC2
InChIInChI=1S/C13H13NO.ClH/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13;/h1-2,5,7H,3-4,6,8H2,(H,14,15);1H
InChIKeySBGWGOUQZKALAQ-UHFFFAOYSA-N
XLogP2.83
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride?
The IUPAC name of 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride (CID 142809398) is 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride is Cl.O=c1[nH]c2c(c3ccccc13)CCCC2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride?
The InChIKey is SBGWGOUQZKALAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO.ClH/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13;/h1-2,5,7H,3-4,6,8H2,(H,14,15);1H.
What are the key properties of 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride?
2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride has a molecular weight of 235.71 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-phenanthridin-6-one;hydrochloride is sourced from PubChem (CID 142809398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).