(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone

C16H10Cl2N2O — CID 116609974

IUPAC(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
SMILESNc1c(Cl)cc(C(=O)c2cccc3cnccc23)cc1Cl
InChIInChI=1S/C16H10Cl2N2O/c17-13-6-10(7-14(18)15(13)19)16(21)12-3-1-2-9-8-20-5-4-11(9)12/h1-8H,19H2
InChIKeyBJAHRAJTFVMDLR-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.35
Rot. Bonds2

About (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone

(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone (PubChem CID 116609974) has the molecular formula C16H10Cl2N2O and a molecular weight of 317.18 g/mol. Its IUPAC name is (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone.

Molecular Properties

Compound Name(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
PubChem CID116609974
Molecular FormulaC16H10Cl2N2O
Molecular Weight317.18 g/mol
Exact Mass316.02
IUPAC Name(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
SMILESNc1c(Cl)cc(C(=O)c2cccc3cnccc23)cc1Cl
InChIInChI=1S/C16H10Cl2N2O/c17-13-6-10(7-14(18)15(13)19)16(21)12-3-1-2-9-8-20-5-4-11(9)12/h1-8H,19H2
InChIKeyBJAHRAJTFVMDLR-UHFFFAOYSA-N
XLogP4.35
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone
CID 116609827
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
(4-amino-3,5-dichlorophenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102709472
2-amino-3-chloro-N-isoquinolin-5-ylbenzamide
CID 115540126
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone
CID 114971003
(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
CID 114970959
2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
CID 118326288
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone?
The IUPAC name of (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone (CID 116609974) is (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone.
What is the SMILES notation for (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone?
The canonical SMILES for (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone is Nc1c(Cl)cc(C(=O)c2cccc3cnccc23)cc1Cl.
What is the InChIKey of (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone?
The InChIKey is BJAHRAJTFVMDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O/c17-13-6-10(7-14(18)15(13)19)16(21)12-3-1-2-9-8-20-5-4-11(9)12/h1-8H,19H2.
What are the key properties of (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone?
(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone has a molecular weight of 317.18 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone is sourced from PubChem (CID 116609974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).