2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline

C17H16N4O4 — CID 7114878

IUPAC2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline
SMILESC=CC(C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H16N4O4/c1-2-13(14-6-4-3-5-7-14)10-11-18-19-16-9-8-15(20(22)23)12-17(16)21(24)25/h2-9,11-13,19H,1,10H2/b18-11-
InChIKeyRHBSKIAGHCMHAJ-WQRHYEAKSA-N
MW340.34 g/mol
LogP4.26
Rot. Bonds8

About 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline

2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline (PubChem CID 7114878) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline
PubChem CID7114878
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline
SMILESC=CC(C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H16N4O4/c1-2-13(14-6-4-3-5-7-14)10-11-18-19-16-9-8-15(20(22)23)12-17(16)21(24)25/h2-9,11-13,19H,1,10H2/b18-11-
InChIKeyRHBSKIAGHCMHAJ-WQRHYEAKSA-N
XLogP4.26
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(3S)-3-phenylpent-4-enylidene]amino]aniline
CID 129440215
2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
CID 131855224
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline
CID 3802292
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
CID 3604194
2-[4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]guanidine
CID 71322336
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline
CID 138977336
N-(dideuteriomethylideneamino)-2,4-dinitroaniline
CID 100938407
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline (CID 7114878) is 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline is C=CC(C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline?
The InChIKey is RHBSKIAGHCMHAJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-2-13(14-6-4-3-5-7-14)10-11-18-19-16-9-8-15(20(22)23)12-17(16)21(24)25/h2-9,11-13,19H,1,10H2/b18-11-.
What are the key properties of 2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline?
2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline has a molecular weight of 340.34 g/mol, XLogP of 4.26, 8 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-phenylpent-4-enylidene]amino]aniline is sourced from PubChem (CID 7114878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).