2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide

C21H19ClN4O3 — CID 126066052

IUPAC2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c(Cl)c1
InChIInChI=1S/C21H19ClN4O3/c1-13-4-9-19(20(22)10-13)21(27)24-23-12-16-11-14(2)25(15(16)3)17-5-7-18(8-6-17)26(28)29/h4-12H,1-3H3,(H,24,27)/b23-12-
InChIKeyWJNLSLOMRVXCJW-FMCGGJTJSA-N
MW410.86 g/mol
LogP4.73
Rot. Bonds5

About 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide (PubChem CID 126066052) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
PubChem CID126066052
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c(Cl)c1
InChIInChI=1S/C21H19ClN4O3/c1-13-4-9-19(20(22)10-13)21(27)24-23-12-16-11-14(2)25(15(16)3)17-5-7-18(8-6-17)26(28)29/h4-12H,1-3H3,(H,24,27)/b23-12-
InChIKeyWJNLSLOMRVXCJW-FMCGGJTJSA-N
XLogP4.73
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.73
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

3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide
CID 2336152
2-chloro-4-methyl-N-[(Z)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 126057715
2-chloro-N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 135554740
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222
2-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658
2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 19061405
N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050255

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide (CID 126066052) is 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The InChIKey is WJNLSLOMRVXCJW-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-13-4-9-19(20(22)10-13)21(27)24-23-12-16-11-14(2)25(15(16)3)17-5-7-18(8-6-17)26(28)29/h4-12H,1-3H3,(H,24,27)/b23-12-.
What are the key properties of 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide has a molecular weight of 410.86 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126066052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).