N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline

C13H14N4O4 — CID 11898626

IUPACN-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2\CCC[C@@H]3C[C@H]23)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c18-16(19)9-4-5-12(13(7-9)17(20)21)15-14-11-3-1-2-8-6-10(8)11/h4-5,7-8,10,15H,1-3,6H2/b14-11+/t8-,10+/m1/s1
InChIKeyCKOPHTFEWGXHCL-GTZNDKOESA-N
MW290.28 g/mol
LogP3.09
Rot. Bonds4

About N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline

N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline (PubChem CID 11898626) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
PubChem CID11898626
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2\CCC[C@@H]3C[C@H]23)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c18-16(19)9-4-5-12(13(7-9)17(20)21)15-14-11-3-1-2-8-6-10(8)11/h4-5,7-8,10,15H,1-3,6H2/b14-11+/t8-,10+/m1/s1
InChIKeyCKOPHTFEWGXHCL-GTZNDKOESA-N
XLogP3.09
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.09
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

2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline
CID 3089059
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98528154
2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
CID 20845766
2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
CID 6610708
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline (CID 11898626) is N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C2\CCC[C@@H]3C[C@H]23)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline?
The InChIKey is CKOPHTFEWGXHCL-GTZNDKOESA-N. The full InChI is InChI=1S/C13H14N4O4/c18-16(19)9-4-5-12(13(7-9)17(20)21)15-14-11-3-1-2-8-6-10(8)11/h4-5,7-8,10,15H,1-3,6H2/b14-11+/t8-,10+/m1/s1.
What are the key properties of N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline has a molecular weight of 290.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 11898626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).