N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide

C18H11BrClN3O4 — CID 6154396

IUPACN-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
SMILESO=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cccc(Cl)c1
InChIInChI=1S/C18H11BrClN3O4/c19-16-9-13(23(25)26)4-6-15(16)17-7-5-14(27-17)10-21-22-18(24)11-2-1-3-12(20)8-11/h1-10H,(H,22,24)/b21-10-
InChIKeyPGCFBCIUUHWZSL-FBHDLOMBSA-N
MW448.66 g/mol
LogP5.03
Rot. Bonds5

About N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide

N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide (PubChem CID 6154396) has the molecular formula C18H11BrClN3O4 and a molecular weight of 448.66 g/mol. Its IUPAC name is N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
PubChem CID6154396
Molecular FormulaC18H11BrClN3O4
Molecular Weight448.66 g/mol
Exact Mass446.96
IUPAC NameN-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
SMILESO=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cccc(Cl)c1
InChIInChI=1S/C18H11BrClN3O4/c19-16-9-13(23(25)26)4-6-15(16)17-7-5-14(27-17)10-21-22-18(24)11-2-1-3-12(20)8-11/h1-10H,(H,22,24)/b21-10-
InChIKeyPGCFBCIUUHWZSL-FBHDLOMBSA-N
XLogP5.03
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
3-acetamido-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 4316328
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4036046
3-chloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 721907
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
3-acetamido-N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3917613
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide?
The IUPAC name of N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide (CID 6154396) is N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide?
The canonical SMILES for N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide is O=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cccc(Cl)c1.
What is the InChIKey of N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide?
The InChIKey is PGCFBCIUUHWZSL-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H11BrClN3O4/c19-16-9-13(23(25)26)4-6-15(16)17-7-5-14(27-17)10-21-22-18(24)11-2-1-3-12(20)8-11/h1-10H,(H,22,24)/b21-10-.
What are the key properties of N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide?
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide has a molecular weight of 448.66 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide is sourced from PubChem (CID 6154396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).