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

C16H10Cl2N2O — CID 116609827

IUPAC(4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone
SMILESNc1c(Cl)cc(C(=O)c2cncc3ccccc23)cc1Cl
InChIInChI=1S/C16H10Cl2N2O/c17-13-5-10(6-14(18)15(13)19)16(21)12-8-20-7-9-3-1-2-4-11(9)12/h1-8H,19H2
InChIKeyNVKJIQIRFRXNSS-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.35
Rot. Bonds2

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

(4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone (PubChem CID 116609827) has the molecular formula C16H10Cl2N2O and a molecular weight of 317.18 g/mol. Its IUPAC name is (4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone.

Molecular Properties

Compound Name(4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone
PubChem CID116609827
Molecular FormulaC16H10Cl2N2O
Molecular Weight317.18 g/mol
Exact Mass316.02
IUPAC Name(4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone
SMILESNc1c(Cl)cc(C(=O)c2cncc3ccccc23)cc1Cl
InChIInChI=1S/C16H10Cl2N2O/c17-13-5-10(6-14(18)15(13)19)16(21)12-8-20-7-9-3-1-2-4-11(9)12/h1-8H,19H2
InChIKeyNVKJIQIRFRXNSS-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'}

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Related Compounds

(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
CID 116609974
(4-bromo-3-chlorophenyl)-isoquinolin-4-ylmethanone
CID 114971956
(3,5-dibromophenyl)-isoquinolin-4-ylmethanone
CID 107976832
(4-bromo-3,5-dimethylphenyl)-isoquinolin-4-ylmethanone
CID 114329672
(4-bromo-3-methylphenyl)-isoquinolin-4-ylmethanone
CID 114971892
(4-chloro-2-fluorophenyl)-isoquinolin-4-ylmethanone
CID 63939195
2,3-dihydro-1H-isoindol-5-yl(isoquinolin-4-yl)methanone
CID 116612971
(5-amino-2-pyridinyl)-isoquinolin-4-ylmethanone
CID 116605172
isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone
CID 114971965
isoquinolin-4-yl(pyrimidin-2-yl)methanone
CID 63939192
(4-amino-3,5-dichlorophenyl)-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 102709472
2-(3,4-dichlorophenyl)-1-isoquinolin-4-ylethanone
CID 63940735

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone?
The IUPAC name of (4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone (CID 116609827) is (4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone.
What is the SMILES notation for (4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone?
The canonical SMILES for (4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone is Nc1c(Cl)cc(C(=O)c2cncc3ccccc23)cc1Cl.
What is the InChIKey of (4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone?
The InChIKey is NVKJIQIRFRXNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O/c17-13-5-10(6-14(18)15(13)19)16(21)12-8-20-7-9-3-1-2-4-11(9)12/h1-8H,19H2.
What are the key properties of (4-amino-3,5-dichlorophenyl)-isoquinolin-4-ylmethanone?
(4-amino-3,5-dichlorophenyl)-isoquinolin-4-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-4-ylmethanone is sourced from PubChem (CID 116609827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).