N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C15H12BrClN2O2 — CID 104624688

IUPACN-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(Nc1cnc(Cl)c(Br)c1)C1OCCc2ccccc21
InChIInChI=1S/C15H12BrClN2O2/c16-12-7-10(8-18-14(12)17)19-15(20)13-11-4-2-1-3-9(11)5-6-21-13/h1-4,7-8,13H,5-6H2,(H,19,20)
InChIKeyYYQNCSKGKNCDNZ-UHFFFAOYSA-N
MW367.63 g/mol
LogP3.75
Rot. Bonds2

About N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide

N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 104624688) has the molecular formula C15H12BrClN2O2 and a molecular weight of 367.63 g/mol. Its IUPAC name is N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID104624688
Molecular FormulaC15H12BrClN2O2
Molecular Weight367.63 g/mol
Exact Mass365.98
IUPAC NameN-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(Nc1cnc(Cl)c(Br)c1)C1OCCc2ccccc21
InChIInChI=1S/C15H12BrClN2O2/c16-12-7-10(8-18-14(12)17)19-15(20)13-11-4-2-1-3-9(11)5-6-21-13/h1-4,7-8,13H,5-6H2,(H,19,20)
InChIKeyYYQNCSKGKNCDNZ-UHFFFAOYSA-N
XLogP3.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(2-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 103829352
N-(5-bromo-6-chloro-3-pyridinyl)cyclopropanecarboxamide
CID 103816457
N-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 115752894
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2990264
N-[4-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 45131247
3-[4-(3,4-dihydro-1H-isochromene-1-carbonylamino)phenyl]propanoic acid
CID 119994982
(1S)-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97325875
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878
N-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 107301314
N-(4-hydroxy-3-nitrophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 167941963
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 104624688) is N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(Nc1cnc(Cl)c(Br)c1)C1OCCc2ccccc21.
What is the InChIKey of N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is YYQNCSKGKNCDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O2/c16-12-7-10(8-18-14(12)17)19-15(20)13-11-4-2-1-3-9(11)5-6-21-13/h1-4,7-8,13H,5-6H2,(H,19,20).
What are the key properties of N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 367.63 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-6-chloro-3-pyridinyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 104624688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).