N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide

C20H16BrN3O6 — CID 6055073

IUPACN-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)c(OC)c1
InChIInChI=1S/C20H16BrN3O6/c1-28-13-4-7-16(19(10-13)29-2)20(25)23-22-11-14-5-8-18(30-14)15-6-3-12(21)9-17(15)24(26)27/h3-11H,1-2H3,(H,23,25)/b22-11-
InChIKeyNGFGWJKOTHCQLR-JJFYIABZSA-N
MW474.27 g/mol
LogP4.40
Rot. Bonds7

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

N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide (PubChem CID 6055073) has the molecular formula C20H16BrN3O6 and a molecular weight of 474.27 g/mol. Its IUPAC name is N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
PubChem CID6055073
Molecular FormulaC20H16BrN3O6
Molecular Weight474.27 g/mol
Exact Mass473.02
IUPAC NameN-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)c(OC)c1
InChIInChI=1S/C20H16BrN3O6/c1-28-13-4-7-16(19(10-13)29-2)20(25)23-22-11-14-5-8-18(30-14)15-6-3-12(21)9-17(15)24(26)27/h3-11H,1-2H3,(H,23,25)/b22-11-
InChIKeyNGFGWJKOTHCQLR-JJFYIABZSA-N
XLogP4.40
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
2-hydroxy-4-methoxy-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126395548
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]-4-methylbenzamide
CID 6005479
2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126365345
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126397426
N-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 126152303
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6109398
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054425
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126398281
[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674114
3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3385327

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide (CID 6055073) is N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)c(OC)c1.
What is the InChIKey of N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide?
The InChIKey is NGFGWJKOTHCQLR-JJFYIABZSA-N. The full InChI is InChI=1S/C20H16BrN3O6/c1-28-13-4-7-16(19(10-13)29-2)20(25)23-22-11-14-5-8-18(30-14)15-6-3-12(21)9-17(15)24(26)27/h3-11H,1-2H3,(H,23,25)/b22-11-.
What are the key properties of N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide?
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide has a molecular weight of 474.27 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide is sourced from PubChem (CID 6055073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).