2-amino-3-chloro-N-isoquinolin-5-ylbenzamide

C16H12ClN3O — CID 115540126

IUPAC2-amino-3-chloro-N-isoquinolin-5-ylbenzamide
SMILESNc1c(Cl)cccc1C(=O)Nc1cccc2cnccc12
InChIInChI=1S/C16H12ClN3O/c17-13-5-2-4-12(15(13)18)16(21)20-14-6-1-3-10-9-19-8-7-11(10)14/h1-9H,18H2,(H,20,21)
InChIKeyPAIKNHABGQNYJE-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.72
Rot. Bonds2

About 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide

2-amino-3-chloro-N-isoquinolin-5-ylbenzamide (PubChem CID 115540126) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-isoquinolin-5-ylbenzamide
PubChem CID115540126
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name2-amino-3-chloro-N-isoquinolin-5-ylbenzamide
SMILESNc1c(Cl)cccc1C(=O)Nc1cccc2cnccc12
InChIInChI=1S/C16H12ClN3O/c17-13-5-2-4-12(15(13)18)16(21)20-14-6-1-3-10-9-19-8-7-11(10)14/h1-9H,18H2,(H,20,21)
InChIKeyPAIKNHABGQNYJE-UHFFFAOYSA-N
XLogP3.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-chloro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 114922399
2-amino-3-chloro-N-(3-methyl-4-pyridinyl)benzamide
CID 113331765
2-chloro-N-isoquinolin-5-ylfuran-3-carboxamide
CID 106685472
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
CID 70931135
2-amino-3-fluoro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 105385052
2-amino-5-bromo-N-isoquinolin-5-ylpyridine-3-carboxamide
CID 62159599
3-amino-2-chloro-N-(4-chloro-3-pyridinyl)benzamide
CID 112576138
3-amino-N-(2-chlorophenyl)pyridine-4-carboxamide
CID 23633071
2-amino-N-(2-carbamoylphenyl)-3-chlorobenzamide
CID 80503937
3-amino-N-(3-chloro-2-fluorophenyl)pyridine-4-carboxamide
CID 105068435
2-amino-3-chloro-N-pyrimidin-4-ylbenzamide
CID 82547270

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide?
The IUPAC name of 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide (CID 115540126) is 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide?
The canonical SMILES for 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide is Nc1c(Cl)cccc1C(=O)Nc1cccc2cnccc12.
What is the InChIKey of 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide?
The InChIKey is PAIKNHABGQNYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-13-5-2-4-12(15(13)18)16(21)20-14-6-1-3-10-9-19-8-7-11(10)14/h1-9H,18H2,(H,20,21).
What are the key properties of 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide?
2-amino-3-chloro-N-isoquinolin-5-ylbenzamide has a molecular weight of 297.75 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-isoquinolin-5-ylbenzamide is sourced from PubChem (CID 115540126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).