2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline

C16H15N5O4 — CID 6229275

IUPAC2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc3c(c2)CCCN3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O4/c22-20(23)13-4-6-15(16(9-13)21(24)25)19-18-10-11-3-5-14-12(8-11)2-1-7-17-14/h3-6,8-10,17,19H,1-2,7H2/b18-10-
InChIKeyNNRIAIUCUSDECF-ZDLGFXPLSA-N
MW341.33 g/mol
LogP3.31
Rot. Bonds5

About 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline

2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline (PubChem CID 6229275) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline
PubChem CID6229275
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc3c(c2)CCCN3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O4/c22-20(23)13-4-6-15(16(9-13)21(24)25)19-18-10-11-3-5-14-12(8-11)2-1-7-17-14/h3-6,8-10,17,19H,1-2,7H2/b18-10-
InChIKeyNNRIAIUCUSDECF-ZDLGFXPLSA-N
XLogP3.31
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.31
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

N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
CID 91744356
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126011066
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline (CID 6229275) is 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C\c2ccc3c(c2)CCCN3)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline?
The InChIKey is NNRIAIUCUSDECF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H15N5O4/c22-20(23)13-4-6-15(16(9-13)21(24)25)19-18-10-11-3-5-14-12(8-11)2-1-7-17-14/h3-6,8-10,17,19H,1-2,7H2/b18-10-.
What are the key properties of 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline?
2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline has a molecular weight of 341.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(Z)-1,2,3,4-tetrahydroquinolin-6-ylmethylideneamino]aniline is sourced from PubChem (CID 6229275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).