N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline

C18H17N7O4 — CID 4618827

IUPACN-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline
SMILES[N-]=[N+]=NC1(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)CCCC1
InChIInChI=1S/C18H17N7O4/c19-23-22-18(10-4-5-11-18)17(13-6-2-1-3-7-13)21-20-15-9-8-14(24(26)27)12-16(15)25(28)29/h1-3,6-9,12,20H,4-5,10-11H2
InChIKeyLAYKEOXACZKZND-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.94
Rot. Bonds7

About N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline

N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline (PubChem CID 4618827) has the molecular formula C18H17N7O4 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline
PubChem CID4618827
Molecular FormulaC18H17N7O4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC NameN-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline
SMILES[N-]=[N+]=NC1(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)CCCC1
InChIInChI=1S/C18H17N7O4/c19-23-22-18(10-4-5-11-18)17(13-6-2-1-3-7-13)21-20-15-9-8-14(24(26)27)12-16(15)25(28)29/h1-3,6-9,12,20H,4-5,10-11H2
InChIKeyLAYKEOXACZKZND-UHFFFAOYSA-N
XLogP4.94
TPSA159.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]piperidin-4-ol
CID 143553064
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-[(Z)-(2-diazo-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094258
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
5-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135832505
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
CID 5385748

Frequently Asked Questions

What is the IUPAC name of N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline (CID 4618827) is N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline is [N-]=[N+]=NC1(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)CCCC1.
What is the InChIKey of N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline?
The InChIKey is LAYKEOXACZKZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O4/c19-23-22-18(10-4-5-11-18)17(13-6-2-1-3-7-13)21-20-15-9-8-14(24(26)27)12-16(15)25(28)29/h1-3,6-9,12,20H,4-5,10-11H2.
What are the key properties of N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline?
N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline has a molecular weight of 395.38 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1-azidocyclopentyl)-phenylmethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 4618827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).