2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide

C21H19BrN4O3 — CID 29147049

IUPAC2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N\NC(=O)c2ccccc2Br)c1C
InChIInChI=1S/C21H19BrN4O3/c1-13-8-9-17(26(28)29)11-20(13)25-14(2)10-16(15(25)3)12-23-24-21(27)18-6-4-5-7-19(18)22/h4-12H,1-3H3,(H,24,27)/b23-12-
InChIKeyZQMDZMUTVKPBHP-FMCGGJTJSA-N
MW455.31 g/mol
LogP4.84
Rot. Bonds5

About 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide

2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide (PubChem CID 29147049) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
PubChem CID29147049
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N\NC(=O)c2ccccc2Br)c1C
InChIInChI=1S/C21H19BrN4O3/c1-13-8-9-17(26(28)29)11-20(13)25-14(2)10-16(15(25)3)12-23-24-21(27)18-6-4-5-7-19(18)22/h4-12H,1-3H3,(H,24,27)/b23-12-
InChIKeyZQMDZMUTVKPBHP-FMCGGJTJSA-N
XLogP4.84
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19061018
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
2-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
CID 7373526
2-bromo-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]benzamide
CID 29147022
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3905705
N-[(E)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126006317
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126002183
N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 39428454
2-bromo-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 9194750

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide (CID 29147049) is 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide is Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N\NC(=O)c2ccccc2Br)c1C.
What is the InChIKey of 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is ZQMDZMUTVKPBHP-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-13-8-9-17(26(28)29)11-20(13)25-14(2)10-16(15(25)3)12-23-24-21(27)18-6-4-5-7-19(18)22/h4-12H,1-3H3,(H,24,27)/b23-12-.
What are the key properties of 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 455.31 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 29147049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).