N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline

C21H22N4O6 — CID 3785049

IUPACN-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline
SMILESCC(CCC(c1ccc(C)o1)c1ccc(C)o1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-13(22-23-18-9-7-16(24(26)27)12-19(18)25(28)29)4-8-17(20-10-5-14(2)30-20)21-11-6-15(3)31-21/h5-7,9-12,17,23H,4,8H2,1-3H3
InChIKeyLFXGNYHOPQCHJZ-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.71
Rot. Bonds9

About N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline

N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline (PubChem CID 3785049) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline
PubChem CID3785049
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC NameN-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline
SMILESCC(CCC(c1ccc(C)o1)c1ccc(C)o1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-13(22-23-18-9-7-16(24(26)27)12-19(18)25(28)29)4-8-17(20-10-5-14(2)30-20)21-11-6-15(3)31-21/h5-7,9-12,17,23H,4,8H2,1-3H3
InChIKeyLFXGNYHOPQCHJZ-UHFFFAOYSA-N
XLogP5.71
TPSA136.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline
CID 3512434
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one
CID 177405616
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
CID 177458536
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
4-[(2Z)-2-(5-methylhexan-2-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 6269703
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229

Frequently Asked Questions

What is the IUPAC name of N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline (CID 3785049) is N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline is CC(CCC(c1ccc(C)o1)c1ccc(C)o1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline?
The InChIKey is LFXGNYHOPQCHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-13(22-23-18-9-7-16(24(26)27)12-19(18)25(28)29)4-8-17(20-10-5-14(2)30-20)21-11-6-15(3)31-21/h5-7,9-12,17,23H,4,8H2,1-3H3.
What are the key properties of N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline?
N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline has a molecular weight of 426.43 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3785049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).