N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide

C21H18BrFN4O3 — CID 5224706

IUPACN-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1F
InChIInChI=1S/C21H18BrFN4O3/c1-13-9-16(14(2)26(13)20-8-7-17(22)11-18(20)23)12-24-25-21(28)10-15-5-3-4-6-19(15)27(29)30/h3-9,11-12H,10H2,1-2H3,(H,25,28)
InChIKeyLHADUCUYBLKBLF-UHFFFAOYSA-N
MW473.30 g/mol
LogP4.60
Rot. Bonds6

About N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 5224706) has the molecular formula C21H18BrFN4O3 and a molecular weight of 473.30 g/mol. Its IUPAC name is N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID5224706
Molecular FormulaC21H18BrFN4O3
Molecular Weight473.30 g/mol
Exact Mass472.05
IUPAC NameN-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1F
InChIInChI=1S/C21H18BrFN4O3/c1-13-9-16(14(2)26(13)20-8-7-17(22)11-18(20)23)12-24-25-21(28)10-15-5-3-4-6-19(15)27(29)30/h3-9,11-12H,10H2,1-2H3,(H,25,28)
InChIKeyLHADUCUYBLKBLF-UHFFFAOYSA-N
XLogP4.60
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 54.60
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

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 6041044
N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3981786
N-[(Z)-[2,5-dimethyl-1-(4-methyl-2-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92658010
methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3536287
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124548897
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060228
2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 19061405
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376855
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716
ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate
CID 19061480

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 5224706) is N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide is Cc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1F.
What is the InChIKey of N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is LHADUCUYBLKBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN4O3/c1-13-9-16(14(2)26(13)20-8-7-17(22)11-18(20)23)12-24-25-21(28)10-15-5-3-4-6-19(15)27(29)30/h3-9,11-12H,10H2,1-2H3,(H,25,28).
What are the key properties of N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 473.30 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5224706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).