N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline

C14H16N4O4 — CID 7302065

IUPACN-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\[C@@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O4/c19-17(20)12-3-4-13(14(7-12)18(21)22)16-15-8-11-6-9-1-2-10(11)5-9/h3-4,7-11,16H,1-2,5-6H2/b15-8-/t9-,10-,11-/m0/s1
InChIKeyDDAXDTFFFWBTPX-UVMLIHPZSA-N
MW304.31 g/mol
LogP3.34
Rot. Bonds5

About N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline

N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 7302065) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline
PubChem CID7302065
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\[C@@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O4/c19-17(20)12-3-4-13(14(7-12)18(21)22)16-15-8-11-6-9-1-2-10(11)5-9/h3-4,7-11,16H,1-2,5-6H2/b15-8-/t9-,10-,11-/m0/s1
InChIKeyDDAXDTFFFWBTPX-UVMLIHPZSA-N
XLogP3.34
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.34
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-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
CID 3604194
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
CID 177384712
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-nitrobenzamide
CID 5454756
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 98330842
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline
CID 132993789
2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline
CID 7655025
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline (CID 7302065) is N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C\[C@@H]2C[C@H]3CC[C@H]2C3)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is DDAXDTFFFWBTPX-UVMLIHPZSA-N. The full InChI is InChI=1S/C14H16N4O4/c19-17(20)12-3-4-13(14(7-12)18(21)22)16-15-8-11-6-9-1-2-10(11)5-9/h3-4,7-11,16H,1-2,5-6H2/b15-8-/t9-,10-,11-/m0/s1.
What are the key properties of N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline?
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 304.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 7302065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).