N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline

C15H11N5O4 — CID 135411855

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O4/c21-19(22)11-5-6-14(15(7-11)20(23)24)18-17-9-10-8-16-13-4-2-1-3-12(10)13/h1-9,16,18H/b17-9+
InChIKeyMUTZZELKZCVYEZ-RQZCQDPDSA-N
MW325.28 g/mol
LogP3.43
Rot. Bonds5

About N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline

N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline (PubChem CID 135411855) has the molecular formula C15H11N5O4 and a molecular weight of 325.28 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
PubChem CID135411855
Molecular FormulaC15H11N5O4
Molecular Weight325.28 g/mol
Exact Mass325.08
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O4/c21-19(22)11-5-6-14(15(7-11)20(23)24)18-17-9-10-8-16-13-4-2-1-3-12(10)13/h1-9,16,18H/b17-9+
InChIKeyMUTZZELKZCVYEZ-RQZCQDPDSA-N
XLogP3.43
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679409
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346
N-(3-chlorophenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684654
N-[(E)-1H-indol-3-ylmethylideneamino]-5-nitropyridin-2-amine
CID 135549675
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,4-dinitroaniline
CID 6132068
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135533486
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
4-nitro-2-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7311295
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline (CID 135411855) is N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline?
The InChIKey is MUTZZELKZCVYEZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H11N5O4/c21-19(22)11-5-6-14(15(7-11)20(23)24)18-17-9-10-8-16-13-4-2-1-3-12(10)13/h1-9,16,18H/b17-9+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline?
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline has a molecular weight of 325.28 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 135411855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).