5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

C19H11BrClN3O2 — CID 3518174

IUPAC5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(NN=Cc1cc2ccccc2nc1Cl)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C19H11BrClN3O2/c20-14-5-6-16-12(8-14)9-17(26-16)19(25)24-22-10-13-7-11-3-1-2-4-15(11)23-18(13)21/h1-10H,(H,24,25)
InChIKeyYQOJHOFOFQDXHN-UHFFFAOYSA-N
MW428.67 g/mol
LogP5.16
Rot. Bonds3

About 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 3518174) has the molecular formula C19H11BrClN3O2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID3518174
Molecular FormulaC19H11BrClN3O2
Molecular Weight428.67 g/mol
Exact Mass426.97
IUPAC Name5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(NN=Cc1cc2ccccc2nc1Cl)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C19H11BrClN3O2/c20-14-5-6-16-12(8-14)9-17(26-16)19(25)24-22-10-13-7-11-3-1-2-4-15(11)23-18(13)21/h1-10H,(H,24,25)
InChIKeyYQOJHOFOFQDXHN-UHFFFAOYSA-N
XLogP5.16
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 136765272
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173960
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
N-[(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 1274642
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173741
5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162209
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126226699
[(2-chloroquinolin-3-yl)methylideneamino]thiourea
CID 71333342
N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126025334
5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126107454

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 3518174) is 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(NN=Cc1cc2ccccc2nc1Cl)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is YQOJHOFOFQDXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClN3O2/c20-14-5-6-16-12(8-14)9-17(26-16)19(25)24-22-10-13-7-11-3-1-2-4-15(11)23-18(13)21/h1-10H,(H,24,25).
What are the key properties of 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 428.67 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3518174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).