N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline

C15H13BrN4O4 — CID 21203175

IUPACN-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc(/C(CBr)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13BrN4O4/c1-10-2-4-11(5-3-10)14(9-16)18-17-13-7-6-12(19(21)22)8-15(13)20(23)24/h2-8,17H,9H2,1H3/b18-14-
InChIKeyQJJLSPNBBUAECV-JXAWBTAJSA-N
MW393.20 g/mol
LogP4.02
Rot. Bonds6

About N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline

N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline (PubChem CID 21203175) has the molecular formula C15H13BrN4O4 and a molecular weight of 393.20 g/mol. Its IUPAC name is N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
PubChem CID21203175
Molecular FormulaC15H13BrN4O4
Molecular Weight393.20 g/mol
Exact Mass392.01
IUPAC NameN-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
SMILESCc1ccc(/C(CBr)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13BrN4O4/c1-10-2-4-11(5-3-10)14(9-16)18-17-13-7-6-12(19(21)22)8-15(13)20(23)24/h2-8,17H,9H2,1H3/b18-14-
InChIKeyQJJLSPNBBUAECV-JXAWBTAJSA-N
XLogP4.02
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline
CID 21203663
N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 45045292
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
N-[(E)-[2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethylidene]amino]-2,4-dinitroaniline
CID 98550245
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
N-[(Z)-[1-(4-chlorophenyl)-2-(2,4-dimethylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 6090370
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline (CID 21203175) is N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline is Cc1ccc(/C(CBr)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline?
The InChIKey is QJJLSPNBBUAECV-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H13BrN4O4/c1-10-2-4-11(5-3-10)14(9-16)18-17-13-7-6-12(19(21)22)8-15(13)20(23)24/h2-8,17H,9H2,1H3/b18-14-.
What are the key properties of N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline?
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline has a molecular weight of 393.20 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 21203175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).