N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline

C16H13BrN4O6 — CID 21203663

IUPACN-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\CBr)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN4O6/c17-9-13(10-1-4-15-16(7-10)27-6-5-26-15)19-18-12-3-2-11(20(22)23)8-14(12)21(24)25/h1-4,7-8,18H,5-6,9H2/b19-13+
InChIKeyHEEZCPBMHJEHFQ-CPNJWEJPSA-N
MW437.21 g/mol
LogP3.49
Rot. Bonds6

About N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline

N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline (PubChem CID 21203663) has the molecular formula C16H13BrN4O6 and a molecular weight of 437.21 g/mol. Its IUPAC name is N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline
PubChem CID21203663
Molecular FormulaC16H13BrN4O6
Molecular Weight437.21 g/mol
Exact Mass436.00
IUPAC NameN-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C(\CBr)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13BrN4O6/c17-9-13(10-1-4-15-16(7-10)27-6-5-26-15)19-18-12-3-2-11(20(22)23)8-14(12)21(24)25/h1-4,7-8,18H,5-6,9H2/b19-13+
InChIKeyHEEZCPBMHJEHFQ-CPNJWEJPSA-N
XLogP3.49
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
1-[(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboximidate;hydrobromide
CID 131665374
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3835365
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline (CID 21203663) is N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C(\CBr)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline?
The InChIKey is HEEZCPBMHJEHFQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C16H13BrN4O6/c17-9-13(10-1-4-15-16(7-10)27-6-5-26-15)19-18-12-3-2-11(20(22)23)8-14(12)21(24)25/h1-4,7-8,18H,5-6,9H2/b19-13+.
What are the key properties of N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline has a molecular weight of 437.21 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 21203663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).