N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline

C16H16N4O4 — CID 6154139

IUPACN-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
SMILESC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)c(C)c1
InChIInChI=1S/C16H16N4O4/c1-10-4-5-13(8-11(10)2)12(3)17-18-15-7-6-14(19(21)22)9-16(15)20(23)24/h4-9,18H,1-3H3/b17-12-
InChIKeyNUCBMPJBUNBNNT-ATVHPVEESA-N
MW328.33 g/mol
LogP3.96
Rot. Bonds5

About N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline

N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline (PubChem CID 6154139) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
PubChem CID6154139
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC NameN-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
SMILESC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)c(C)c1
InChIInChI=1S/C16H16N4O4/c1-10-4-5-13(8-11(10)2)12(3)17-18-15-7-6-14(19(21)22)9-16(15)20(23)24/h4-9,18H,1-3H3/b17-12-
InChIKeyNUCBMPJBUNBNNT-ATVHPVEESA-N
XLogP3.96
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135965768
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline (CID 6154139) is N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline is C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)c(C)c1.
What is the InChIKey of N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline?
The InChIKey is NUCBMPJBUNBNNT-ATVHPVEESA-N. The full InChI is InChI=1S/C16H16N4O4/c1-10-4-5-13(8-11(10)2)12(3)17-18-15-7-6-14(19(21)22)9-16(15)20(23)24/h4-9,18H,1-3H3/b17-12-.
What are the key properties of N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline?
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline has a molecular weight of 328.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 6154139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).