2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline

C17H16N4O5 — CID 3604194

IUPAC2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(NN=CC2CCOC2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5/c22-20(23)14-6-7-15(16(10-14)21(24)25)19-18-11-13-8-9-26-17(13)12-4-2-1-3-5-12/h1-7,10-11,13,17,19H,8-9H2
InChIKeyOZQRVSTVFSKGKJ-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.68
Rot. Bonds6

About 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline

2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline (PubChem CID 3604194) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
PubChem CID3604194
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(NN=CC2CCOC2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O5/c22-20(23)14-6-7-15(16(10-14)21(24)25)19-18-11-13-8-9-26-17(13)12-4-2-1-3-5-12/h1-7,10-11,13,17,19H,8-9H2
InChIKeyOZQRVSTVFSKGKJ-UHFFFAOYSA-N
XLogP3.68
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.68
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)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline
CID 7302065
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
CID 133353449
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
CID 177384712
N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline
CID 40905537
2,4-dinitro-N-[(Z)-[(3R)-3-phenylpent-4-enylidene]amino]aniline
CID 7114878
2,4-dinitro-N-[[(3S)-3-phenylpent-4-enylidene]amino]aniline
CID 129440215
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline (CID 3604194) is 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline is O=[N+]([O-])c1ccc(NN=CC2CCOC2c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline?
The InChIKey is OZQRVSTVFSKGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c22-20(23)14-6-7-15(16(10-14)21(24)25)19-18-11-13-8-9-26-17(13)12-4-2-1-3-5-12/h1-7,10-11,13,17,19H,8-9H2.
What are the key properties of 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline?
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline has a molecular weight of 356.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline is sourced from PubChem (CID 3604194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).