4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline

C17H12BrN3O3 — CID 3331833

IUPAC4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline
SMILESO=[N+]([O-])c1ccccc1-c1ccc(C=NNc2ccc(Br)cc2)o1
InChIInChI=1S/C17H12BrN3O3/c18-12-5-7-13(8-6-12)20-19-11-14-9-10-17(24-14)15-3-1-2-4-16(15)21(22)23/h1-11,20H
InChIKeyLLRRKRDCONPHEJ-UHFFFAOYSA-N
MW386.21 g/mol
LogP5.06
Rot. Bonds5

About 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline

4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline (PubChem CID 3331833) has the molecular formula C17H12BrN3O3 and a molecular weight of 386.21 g/mol. Its IUPAC name is 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline.

Molecular Properties

Compound Name4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline
PubChem CID3331833
Molecular FormulaC17H12BrN3O3
Molecular Weight386.21 g/mol
Exact Mass385.01
IUPAC Name4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline
SMILESO=[N+]([O-])c1ccccc1-c1ccc(C=NNc2ccc(Br)cc2)o1
InChIInChI=1S/C17H12BrN3O3/c18-12-5-7-13(8-6-12)20-19-11-14-9-10-17(24-14)15-3-1-2-4-16(15)21(22)23/h1-11,20H
InChIKeyLLRRKRDCONPHEJ-UHFFFAOYSA-N
XLogP5.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.21
LogP ≤ 55.06
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

3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine
CID 4271581
4-bromo-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]aniline
CID 50886171
N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21229319
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
2-chloro-4-methyl-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7373569
(2R)-N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126153717
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929
N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
CID 53371403
1-hydroxy-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5341086
(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376561

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline?
The IUPAC name of 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline (CID 3331833) is 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline.
What is the SMILES notation for 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline?
The canonical SMILES for 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline is O=[N+]([O-])c1ccccc1-c1ccc(C=NNc2ccc(Br)cc2)o1.
What is the InChIKey of 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline?
The InChIKey is LLRRKRDCONPHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3/c18-12-5-7-13(8-6-12)20-19-11-14-9-10-17(24-14)15-3-1-2-4-16(15)21(22)23/h1-11,20H.
What are the key properties of 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline?
4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline has a molecular weight of 386.21 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline is sourced from PubChem (CID 3331833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).