2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide

C16H14BrN3O3 — CID 6145272

IUPAC2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccccc1Br)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrN3O3/c1-10-7-8-12(9-15(10)20(22)23)11(2)18-19-16(21)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H,19,21)/b18-11-
InChIKeyZEJRYAFHAPULON-WQRHYEAKSA-N
MW376.21 g/mol
LogP3.82
Rot. Bonds4

About 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide

2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide (PubChem CID 6145272) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
PubChem CID6145272
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1ccccc1Br)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrN3O3/c1-10-7-8-12(9-15(10)20(22)23)11(2)18-19-16(21)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H,19,21)/b18-11-
InChIKeyZEJRYAFHAPULON-WQRHYEAKSA-N
XLogP3.82
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide
CID 7929423
N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 6272511
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
2-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]benzamide
CID 6084875
N-[(Z)-(2-bromophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 94847876
3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6055861
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitrobenzamide
CID 5396796
N-[1-(3-aminophenyl)ethylideneamino]-2-nitrobenzamide
CID 769756

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide (CID 6145272) is 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide is C/C(=N/NC(=O)c1ccccc1Br)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide?
The InChIKey is ZEJRYAFHAPULON-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c1-10-7-8-12(9-15(10)20(22)23)11(2)18-19-16(21)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H,19,21)/b18-11-.
What are the key properties of 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide?
2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide has a molecular weight of 376.21 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 6145272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).