N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide

C20H17BrN4O4 — CID 137076615

IUPACN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)c1
InChIInChI=1S/C20H17BrN4O4/c1-12-6-7-13(2)24(12)16-5-3-4-14(8-16)20(27)23-22-11-15-9-17(25(28)29)10-18(21)19(15)26/h3-11,26H,1-2H3,(H,23,27)/b22-11-
InChIKeyHHKMHDFZVIISTL-JJFYIABZSA-N
MW457.28 g/mol
LogP4.23
Rot. Bonds5

About N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 137076615) has the molecular formula C20H17BrN4O4 and a molecular weight of 457.28 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID137076615
Molecular FormulaC20H17BrN4O4
Molecular Weight457.28 g/mol
Exact Mass456.04
IUPAC NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)c1
InChIInChI=1S/C20H17BrN4O4/c1-12-6-7-13(2)24(12)16-5-3-4-14(8-16)20(27)23-22-11-15-9-17(25(28)29)10-18(21)19(15)26/h3-11,26H,1-2H3,(H,23,27)/b22-11-
InChIKeyHHKMHDFZVIISTL-JJFYIABZSA-N
XLogP4.23
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080586
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343
3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136961293
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137045218
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136919400
N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]benzamide
CID 135554639
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173958
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide (CID 137076615) is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1cccc(C(=O)N/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)c1.
What is the InChIKey of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is HHKMHDFZVIISTL-JJFYIABZSA-N. The full InChI is InChI=1S/C20H17BrN4O4/c1-12-6-7-13(2)24(12)16-5-3-4-14(8-16)20(27)23-22-11-15-9-17(25(28)29)10-18(21)19(15)26/h3-11,26H,1-2H3,(H,23,27)/b22-11-.
What are the key properties of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 457.28 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 137076615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).