2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline

C15H18N4O4 — CID 7655025

IUPAC2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline
SMILESC[C@H]1C=C(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)C1
InChIInChI=1S/C15H18N4O4/c1-10-6-11(15(2,3)8-10)9-16-17-13-5-4-12(18(20)21)7-14(13)19(22)23/h4-7,9-10,17H,8H2,1-3H3/b16-9-/t10-/m0/s1
InChIKeyLUNBXQCRBKOQSC-XBTXGSBDSA-N
MW318.33 g/mol
LogP3.89
Rot. Bonds5

About 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline

2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline (PubChem CID 7655025) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline
PubChem CID7655025
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline
SMILESC[C@H]1C=C(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)C1
InChIInChI=1S/C15H18N4O4/c1-10-6-11(15(2,3)8-10)9-16-17-13-5-4-12(18(20)21)7-14(13)19(22)23/h4-7,9-10,17H,8H2,1-3H3/b16-9-/t10-/m0/s1
InChIKeyLUNBXQCRBKOQSC-XBTXGSBDSA-N
XLogP3.89
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.89
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-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 9016165
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
CID 133170349
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline (CID 7655025) is 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline is C[C@H]1C=C(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)C1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline?
The InChIKey is LUNBXQCRBKOQSC-XBTXGSBDSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-6-11(15(2,3)8-10)9-16-17-13-5-4-12(18(20)21)7-14(13)19(22)23/h4-7,9-10,17H,8H2,1-3H3/b16-9-/t10-/m0/s1.
What are the key properties of 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline?
2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline has a molecular weight of 318.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline is sourced from PubChem (CID 7655025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).