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

C21H19ClN4O3 — CID 126061694

IUPAC3-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)cc1Cl
InChIInChI=1S/C21H19ClN4O3/c1-13-4-5-16(11-20(13)22)21(27)24-23-12-17-10-14(2)25(15(17)3)18-6-8-19(9-7-18)26(28)29/h4-12H,1-3H3,(H,24,27)/b23-12-
InChIKeyYIVCLWGMDOLZDL-FMCGGJTJSA-N
MW410.86 g/mol
LogP4.73
Rot. Bonds5

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

3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide (PubChem CID 126061694) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
PubChem CID126061694
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name3-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)cc1Cl
InChIInChI=1S/C21H19ClN4O3/c1-13-4-5-16(11-20(13)22)21(27)24-23-12-17-10-14(2)25(15(17)3)18-6-8-19(9-7-18)26(28)29/h4-12H,1-3H3,(H,24,27)/b23-12-
InChIKeyYIVCLWGMDOLZDL-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

4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide
CID 2336152
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
3,4-dichloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845483
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 2311388
N-[(E)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126006317
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide (CID 126061694) is 3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for 3-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)cc1Cl.
What is the InChIKey of 3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide?
The InChIKey is YIVCLWGMDOLZDL-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-13-4-5-16(11-20(13)22)21(27)24-23-12-17-10-14(2)25(15(17)3)18-6-8-19(9-7-18)26(28)29/h4-12H,1-3H3,(H,24,27)/b23-12-.
What are the key properties of 3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide?
3-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 3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126061694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).