2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline

C13H14N4O5 — CID 90481939

IUPAC2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/CCOCC3CC23)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O5/c18-16(19)9-1-2-12(13(6-9)17(20)21)15-14-11-3-4-22-7-8-5-10(8)11/h1-2,6,8,10,15H,3-5,7H2/b14-11-
InChIKeyIMXOTQRSZROVDG-KAMYIIQDSA-N
MW306.28 g/mol
LogP2.33
Rot. Bonds4

About 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline

2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline (PubChem CID 90481939) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
PubChem CID90481939
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/CCOCC3CC23)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O5/c18-16(19)9-1-2-12(13(6-9)17(20)21)15-14-11-3-4-22-7-8-5-10(8)11/h1-2,6,8,10,15H,3-5,7H2/b14-11-
InChIKeyIMXOTQRSZROVDG-KAMYIIQDSA-N
XLogP2.33
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.33
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

N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol
CID 7722150
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline
CID 3089059
2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
CID 6610708
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline (CID 90481939) is 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C2/CCOCC3CC23)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline?
The InChIKey is IMXOTQRSZROVDG-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H14N4O5/c18-16(19)9-1-2-12(13(6-9)17(20)21)15-14-11-3-4-22-7-8-5-10(8)11/h1-2,6,8,10,15H,3-5,7H2/b14-11-.
What are the key properties of 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline?
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline has a molecular weight of 306.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline is sourced from PubChem (CID 90481939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).