N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline

C16H15N7O4 — CID 3802292

IUPACN-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline
SMILESCC(CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1nnc2ccccc21
InChIInChI=1S/C16H15N7O4/c1-11(21-15-5-3-2-4-13(15)19-20-21)8-9-17-18-14-7-6-12(22(24)25)10-16(14)23(26)27/h2-7,9-11,18H,8H2,1H3
InChIKeyUKJFMUHGYNYXNW-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.30
Rot. Bonds7

About N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline

N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline (PubChem CID 3802292) has the molecular formula C16H15N7O4 and a molecular weight of 369.34 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline
PubChem CID3802292
Molecular FormulaC16H15N7O4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC NameN-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline
SMILESCC(CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1nnc2ccccc21
InChIInChI=1S/C16H15N7O4/c1-11(21-15-5-3-2-4-13(15)19-20-21)8-9-17-18-14-7-6-12(22(24)25)10-16(14)23(26)27/h2-7,9-11,18H,8H2,1H3
InChIKeyUKJFMUHGYNYXNW-UHFFFAOYSA-N
XLogP3.30
TPSA141.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
CID 92529730
2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
CID 131855224
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
(2R)-2-[(2R,4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butan-2-yl]-2H-chromene-6-carbonitrile
CID 62705533
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-trimethylsilylpentanenitrile
CID 71326273
2-[4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]guanidine
CID 71322336
N-[(E)-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3,3-dimethyl-4-phenylbutylidene]amino]-2,4-dinitroaniline
CID 138977336
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline (CID 3802292) is N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline is CC(CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1nnc2ccccc21.
What is the InChIKey of N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline?
The InChIKey is UKJFMUHGYNYXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O4/c1-11(21-15-5-3-2-4-13(15)19-20-21)8-9-17-18-14-7-6-12(22(24)25)10-16(14)23(26)27/h2-7,9-11,18H,8H2,1H3.
What are the key properties of N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline?
N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline has a molecular weight of 369.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)butylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3802292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).