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

C19H14BrN3O4 — CID 19060929

IUPACN-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C19H14BrN3O4/c1-12-4-2-3-5-15(12)19(24)22-21-11-14-7-9-18(27-14)16-8-6-13(20)10-17(16)23(25)26/h2-11H,1H3,(H,22,24)/b21-11+
InChIKeyAIZQHNONDAFOQW-SRZZPIQSSA-N
MW428.24 g/mol
LogP4.69
Rot. Bonds5

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

N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide (PubChem CID 19060929) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
PubChem CID19060929
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC NameN-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C19H14BrN3O4/c1-12-4-2-3-5-15(12)19(24)22-21-11-14-7-9-18(27-14)16-8-6-13(20)10-17(16)23(25)26/h2-11H,1H3,(H,22,24)/b21-11+
InChIKeyAIZQHNONDAFOQW-SRZZPIQSSA-N
XLogP4.69
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 54.69
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

2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6055073
(2R)-N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126153717
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
2-chloro-4-methyl-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7373569
2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 17245307
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 96869284
[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674114
2-hydroxy-4-methoxy-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126395548
N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060910
2-methyl-N-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carboxamide
CID 4214212

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide (CID 19060929) is N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide is Cc1ccccc1C(=O)N/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide?
The InChIKey is AIZQHNONDAFOQW-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c1-12-4-2-3-5-15(12)19(24)22-21-11-14-7-9-18(27-14)16-8-6-13(20)10-17(16)23(25)26/h2-11H,1H3,(H,22,24)/b21-11+.
What are the key properties of N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide?
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide has a molecular weight of 428.24 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19060929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).