5-butyl-1,7-dichloro-6H-phenanthridin-6-ol

C17H17Cl2NO — CID 175118287

IUPAC5-butyl-1,7-dichloro-6H-phenanthridin-6-ol
SMILESCCCCN1c2cccc(Cl)c2-c2cccc(Cl)c2C1O
InChIInChI=1S/C17H17Cl2NO/c1-2-3-10-20-14-9-5-8-12(18)15(14)11-6-4-7-13(19)16(11)17(20)21/h4-9,17,21H,2-3,10H2,1H3
InChIKeyATEKNNAHIGJILF-UHFFFAOYSA-N
MW322.23 g/mol
LogP5.27
Rot. Bonds3

About 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol

5-butyl-1,7-dichloro-6H-phenanthridin-6-ol (PubChem CID 175118287) has the molecular formula C17H17Cl2NO and a molecular weight of 322.23 g/mol. Its IUPAC name is 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol.

Molecular Properties

Compound Name5-butyl-1,7-dichloro-6H-phenanthridin-6-ol
PubChem CID175118287
Molecular FormulaC17H17Cl2NO
Molecular Weight322.23 g/mol
Exact Mass321.07
IUPAC Name5-butyl-1,7-dichloro-6H-phenanthridin-6-ol
SMILESCCCCN1c2cccc(Cl)c2-c2cccc(Cl)c2C1O
InChIInChI=1S/C17H17Cl2NO/c1-2-3-10-20-14-9-5-8-12(18)15(14)11-6-4-7-13(19)16(11)17(20)21/h4-9,17,21H,2-3,10H2,1H3
InChIKeyATEKNNAHIGJILF-UHFFFAOYSA-N
XLogP5.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.23
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol?
The IUPAC name of 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol (CID 175118287) is 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol.
What is the SMILES notation for 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol?
The canonical SMILES for 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol is CCCCN1c2cccc(Cl)c2-c2cccc(Cl)c2C1O.
What is the InChIKey of 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol?
The InChIKey is ATEKNNAHIGJILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c1-2-3-10-20-14-9-5-8-12(18)15(14)11-6-4-7-13(19)16(11)17(20)21/h4-9,17,21H,2-3,10H2,1H3.
What are the key properties of 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol?
5-butyl-1,7-dichloro-6H-phenanthridin-6-ol has a molecular weight of 322.23 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,7-dichloro-6H-phenanthridin-6-ol is sourced from PubChem (CID 175118287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).