4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

C16H13BrN4O5 — CID 3630343

IUPAC4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C16H13BrN4O5/c1-9(22)19-12-4-2-10(3-5-12)16(24)20-18-8-11-6-13(21(25)26)7-14(17)15(11)23/h2-8,23H,1H3,(H,19,22)(H,20,24)
InChIKeyWWPKGKSCSULHDB-UHFFFAOYSA-N
MW421.21 g/mol
LogP2.79
Rot. Bonds5

About 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 3630343) has the molecular formula C16H13BrN4O5 and a molecular weight of 421.21 g/mol. Its IUPAC name is 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID3630343
Molecular FormulaC16H13BrN4O5
Molecular Weight421.21 g/mol
Exact Mass420.01
IUPAC Name4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C16H13BrN4O5/c1-9(22)19-12-4-2-10(3-5-12)16(24)20-18-8-11-6-13(21(25)26)7-14(17)15(11)23/h2-8,23H,1H3,(H,19,22)(H,20,24)
InChIKeyWWPKGKSCSULHDB-UHFFFAOYSA-N
XLogP2.79
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080586
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 137076615
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]benzamide
CID 135554639
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
4-chloro-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]benzamide
CID 135579203
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide
CID 3252277
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 3630343) is 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is CC(=O)Nc1ccc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)cc1.
What is the InChIKey of 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is WWPKGKSCSULHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O5/c1-9(22)19-12-4-2-10(3-5-12)16(24)20-18-8-11-6-13(21(25)26)7-14(17)15(11)23/h2-8,23H,1H3,(H,19,22)(H,20,24).
What are the key properties of 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 421.21 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 3630343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).