2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline

C19H20N4O5 — CID 2777837

IUPAC2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline
SMILESCCCCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1OC1c1ccccc1
InChIInChI=1S/C19H20N4O5/c1-2-3-9-16(19-18(28-19)13-7-5-4-6-8-13)21-20-15-11-10-14(22(24)25)12-17(15)23(26)27/h4-8,10-12,18-20H,2-3,9H2,1H3
InChIKeyNCQXLXKULSCVPF-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.60
Rot. Bonds9

About 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline

2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline (PubChem CID 2777837) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline
PubChem CID2777837
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline
SMILESCCCCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1OC1c1ccccc1
InChIInChI=1S/C19H20N4O5/c1-2-3-9-16(19-18(28-19)13-7-5-4-6-8-13)21-20-15-11-10-14(22(24)25)12-17(15)23(26)27/h4-8,10-12,18-20H,2-3,9H2,1H3
InChIKeyNCQXLXKULSCVPF-UHFFFAOYSA-N
XLogP4.60
TPSA123.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.60
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 6013423
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline (CID 2777837) is 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline is CCCCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1OC1c1ccccc1.
What is the InChIKey of 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline?
The InChIKey is NCQXLXKULSCVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-2-3-9-16(19-18(28-19)13-7-5-4-6-8-13)21-20-15-11-10-14(22(24)25)12-17(15)23(26)27/h4-8,10-12,18-20H,2-3,9H2,1H3.
What are the key properties of 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline?
2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline has a molecular weight of 384.39 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[1-(3-phenyloxiran-2-yl)pentylideneamino]aniline is sourced from PubChem (CID 2777837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).