4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C19H14BrN3O5 — CID 126338945

IUPAC4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCOc1ccc(-c2ccc(/C=N\NC(=O)c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14BrN3O5/c1-27-14-6-8-16(17(10-14)23(25)26)18-9-7-15(28-18)11-21-22-19(24)12-2-4-13(20)5-3-12/h2-11H,1H3,(H,22,24)/b21-11-
InChIKeyMSXFLLPOABFYNW-NHDPSOOVSA-N
MW444.24 g/mol
LogP4.39
Rot. Bonds6

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

4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 126338945) has the molecular formula C19H14BrN3O5 and a molecular weight of 444.24 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID126338945
Molecular FormulaC19H14BrN3O5
Molecular Weight444.24 g/mol
Exact Mass443.01
IUPAC Name4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCOc1ccc(-c2ccc(/C=N\NC(=O)c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14BrN3O5/c1-27-14-6-8-16(17(10-14)23(25)26)18-9-7-15(28-18)11-21-22-19(24)12-2-4-13(20)5-3-12/h2-11H,1H3,(H,22,24)/b21-11-
InChIKeyMSXFLLPOABFYNW-NHDPSOOVSA-N
XLogP4.39
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
N-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 126152303
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6055073
2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126365345
2-hydroxy-4-methoxy-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126395548
4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3883202
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-hydroxybenzamide
CID 9073127
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126397426
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054425
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
2-chloro-N-[1-[2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3506541

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 126338945) is 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide is COc1ccc(-c2ccc(/C=N\NC(=O)c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is MSXFLLPOABFYNW-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H14BrN3O5/c1-27-14-6-8-16(17(10-14)23(25)26)18-9-7-15(28-18)11-21-22-19(24)12-2-4-13(20)5-3-12/h2-11H,1H3,(H,22,24)/b21-11-.
What are the key properties of 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 444.24 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 126338945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).