N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline

C19H17BrN4O2 — CID 126002183

IUPACN-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
SMILESCc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C19H17BrN4O2/c1-13-11-15(14(2)23(13)19-6-4-3-5-18(19)20)12-21-22-16-7-9-17(10-8-16)24(25)26/h3-12,22H,1-2H3/b21-12+
InChIKeyBADIEBVWVCRSPR-CIAFOILYSA-N
MW413.28 g/mol
LogP5.21
Rot. Bonds5

About N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline

N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline (PubChem CID 126002183) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
PubChem CID126002183
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC NameN-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
SMILESCc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1Br
InChIInChI=1S/C19H17BrN4O2/c1-13-11-15(14(2)23(13)19-6-4-3-5-18(19)20)12-21-22-16-7-9-17(10-8-16)24(25)26/h3-12,22H,1-2H3/b21-12+
InChIKeyBADIEBVWVCRSPR-CIAFOILYSA-N
XLogP5.21
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 55.21
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-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3306274
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099948
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 126002556
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-[(Z)-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126071250
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline
CID 6161598
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
3-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
CID 7304531
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline (CID 126002183) is N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline is Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1Br.
What is the InChIKey of N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The InChIKey is BADIEBVWVCRSPR-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-13-11-15(14(2)23(13)19-6-4-3-5-18(19)20)12-21-22-16-7-9-17(10-8-16)24(25)26/h3-12,22H,1-2H3/b21-12+.
What are the key properties of N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline has a molecular weight of 413.28 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 126002183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).