2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C19H14BrN3O4 — CID 17245307

IUPAC2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3Br)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14BrN3O4/c1-12-6-7-13(10-17(12)23(25)26)18-9-8-14(27-18)11-21-22-19(24)15-4-2-3-5-16(15)20/h2-11H,1H3,(H,22,24)/b21-11+
InChIKeySLXNTXDLAYFMNK-SRZZPIQSSA-N
MW428.24 g/mol
LogP4.69
Rot. Bonds5

About 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide

2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 17245307) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID17245307
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Name2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3Br)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14BrN3O4/c1-12-6-7-13(10-17(12)23(25)26)18-9-8-14(27-18)11-21-22-19(24)15-4-2-3-5-16(15)20/h2-11H,1H3,(H,22,24)/b21-11+
InChIKeySLXNTXDLAYFMNK-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

N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
CID 126183671
5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 96869284
2-bromo-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]benzamide
CID 41300906
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929
methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 17245292
2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 56697492
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 26368133
2-(4-fluoroanilino)-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126347116
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370500

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 17245307) is 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide is Cc1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3Br)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is SLXNTXDLAYFMNK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c1-12-6-7-13(10-17(12)23(25)26)18-9-8-14(27-18)11-21-22-19(24)15-4-2-3-5-16(15)20/h2-11H,1H3,(H,22,24)/b21-11+.
What are the key properties of 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide 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 2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 17245307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).