2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline

C11H10N4O4 — CID 131855224

IUPAC2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
SMILESC=C=CCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4/c1-2-3-4-7-12-13-10-6-5-9(14(16)17)8-11(10)15(18)19/h3,5-8,13H,1,4H2
InChIKeyRQKZSZNDJAFABU-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.63
Rot. Bonds6

About 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline

2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline (PubChem CID 131855224) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
PubChem CID131855224
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
SMILESC=C=CCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4/c1-2-3-4-7-12-13-10-6-5-9(14(16)17)8-11(10)15(18)19/h3,5-8,13H,1,4H2
InChIKeyRQKZSZNDJAFABU-UHFFFAOYSA-N
XLogP2.63
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-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-(dideuteriomethylideneamino)-2,4-dinitroaniline
CID 100938407
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-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline
CID 10769296
2-[4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]guanidine
CID 71322336
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[[tert-butyl(dimethyl)silyl]methylideneamino]-2,4-dinitroaniline
CID 4556942
2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline?
The IUPAC name of 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline (CID 131855224) is 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline.
What is the SMILES notation for 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline?
The canonical SMILES for 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline is C=C=CCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline?
The InChIKey is RQKZSZNDJAFABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-2-3-4-7-12-13-10-6-5-9(14(16)17)8-11(10)15(18)19/h3,5-8,13H,1,4H2.
What are the key properties of 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline?
2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline has a molecular weight of 262.23 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline is sourced from PubChem (CID 131855224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).