N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline

C9H11N5O4 — CID 22462640

IUPACN-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
SMILESNCC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O4/c10-4-1-5-11-12-8-3-2-7(13(15)16)6-9(8)14(17)18/h2-3,5-6,12H,1,4,10H2/b11-5+
InChIKeyNHBSVPXJORYUSR-VZUCSPMQSA-N
MW253.22 g/mol
LogP1.25
Rot. Bonds6

About N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline

N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline (PubChem CID 22462640) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
PubChem CID22462640
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC NameN-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
SMILESNCC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O4/c10-4-1-5-11-12-8-3-2-7(13(15)16)6-9(8)14(17)18/h2-3,5-6,12H,1,4,10H2/b11-5+
InChIKeyNHBSVPXJORYUSR-VZUCSPMQSA-N
XLogP1.25
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
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

(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
2-[4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]guanidine
CID 71322336
N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline
CID 10769296
2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
CID 131855224
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline (CID 22462640) is N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline is NCC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline?
The InChIKey is NHBSVPXJORYUSR-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-4-1-5-11-12-8-3-2-7(13(15)16)6-9(8)14(17)18/h2-3,5-6,12H,1,4,10H2/b11-5+.
What are the key properties of N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline?
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline has a molecular weight of 253.22 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 22462640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).