ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate

C24H23BrN4O5 — CID 19061480

IUPACethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=O)Cc3ccc(Br)cc3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23BrN4O5/c1-4-34-24(31)21-10-9-20(13-22(21)29(32)33)28-15(2)11-18(16(28)3)14-26-27-23(30)12-17-5-7-19(25)8-6-17/h5-11,13-14H,4,12H2,1-3H3,(H,27,30)/b26-14+
InChIKeyIXIJTRHCQNIYKR-VULFUBBASA-N
MW527.38 g/mol
LogP4.63
Rot. Bonds8

About ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate

ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate (PubChem CID 19061480) has the molecular formula C24H23BrN4O5 and a molecular weight of 527.38 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate
PubChem CID19061480
Molecular FormulaC24H23BrN4O5
Molecular Weight527.38 g/mol
Exact Mass526.09
IUPAC Nameethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=O)Cc3ccc(Br)cc3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23BrN4O5/c1-4-34-24(31)21-10-9-20(13-22(21)29(32)33)28-15(2)11-18(16(28)3)14-26-27-23(30)12-17-5-7-19(25)8-6-17/h5-11,13-14H,4,12H2,1-3H3,(H,27,30)/b26-14+
InChIKeyIXIJTRHCQNIYKR-VULFUBBASA-N
XLogP4.63
TPSA115.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 19061405
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
propan-2-yl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 19061473
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967
ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315
ethyl 4-[3-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 41011431
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 6041044
N-[(Z)-[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126210566
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126002192

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate?
The IUPAC name of ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate (CID 19061480) is ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate?
The canonical SMILES for ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=O)Cc3ccc(Br)cc3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate?
The InChIKey is IXIJTRHCQNIYKR-VULFUBBASA-N. The full InChI is InChI=1S/C24H23BrN4O5/c1-4-34-24(31)21-10-9-20(13-22(21)29(32)33)28-15(2)11-18(16(28)3)14-26-27-23(30)12-17-5-7-19(25)8-6-17/h5-11,13-14H,4,12H2,1-3H3,(H,27,30)/b26-14+.
What are the key properties of ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate?
ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate has a molecular weight of 527.38 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 19061480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).