2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide

C21H15ClN4O6 — CID 41339746

IUPAC2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C21H15ClN4O6/c1-13-5-7-17(18(22)9-13)21(27)24-23-12-14-3-2-4-16(10-14)32-20-8-6-15(25(28)29)11-19(20)26(30)31/h2-12H,1H3,(H,24,27)/b23-12-
InChIKeyKGTFOXWLYVGEAF-FMCGGJTJSA-N
MW454.83 g/mol
LogP5.02
Rot. Bonds7

About 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 41339746) has the molecular formula C21H15ClN4O6 and a molecular weight of 454.83 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
PubChem CID41339746
Molecular FormulaC21H15ClN4O6
Molecular Weight454.83 g/mol
Exact Mass454.07
IUPAC Name2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C21H15ClN4O6/c1-13-5-7-17(18(22)9-13)21(27)24-23-12-14-3-2-4-16(10-14)32-20-8-6-15(25(28)29)11-19(20)26(30)31/h2-12H,1H3,(H,24,27)/b23-12-
InChIKeyKGTFOXWLYVGEAF-FMCGGJTJSA-N
XLogP5.02
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-chloro-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 40963819
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 7373616
2-chloro-N-[(3-chlorophenyl)methylideneamino]-4-methylbenzamide
CID 71952071
N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 27877625
N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6079817
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396318
2-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]guanidine
CID 168592206
N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 6257662
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide (CID 41339746) is 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is KGTFOXWLYVGEAF-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H15ClN4O6/c1-13-5-7-17(18(22)9-13)21(27)24-23-12-14-3-2-4-16(10-14)32-20-8-6-15(25(28)29)11-19(20)26(30)31/h2-12H,1H3,(H,24,27)/b23-12-.
What are the key properties of 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 454.83 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 41339746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).