N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline

C17H19N5O4 — CID 50854384

IUPACN-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccn(C3CCCCC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O4/c23-21(24)15-6-7-16(17(10-15)22(25)26)19-18-11-13-8-9-20(12-13)14-4-2-1-3-5-14/h6-12,14,19H,1-5H2/b18-11-
InChIKeyUOJHQIHOGWCMHP-WQRHYEAKSA-N
MW357.37 g/mol
LogP4.26
Rot. Bonds6

About N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline

N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 50854384) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline
PubChem CID50854384
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC NameN-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccn(C3CCCCC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O4/c23-21(24)15-6-7-16(17(10-15)22(25)26)19-18-11-13-8-9-20(12-13)14-4-2-1-3-5-14/h6-12,14,19H,1-5H2/b18-11-
InChIKeyUOJHQIHOGWCMHP-WQRHYEAKSA-N
XLogP4.26
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
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

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-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
CID 91744356
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[(3-cyclohexyl-2-methylprop-2-enylidene)amino]-2,4-dinitroaniline
CID 3312139
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
CID 42994998
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline (CID 50854384) is N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C\c2ccn(C3CCCCC3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is UOJHQIHOGWCMHP-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H19N5O4/c23-21(24)15-6-7-16(17(10-15)22(25)26)19-18-11-13-8-9-20(12-13)14-4-2-1-3-5-14/h6-12,14,19H,1-5H2/b18-11-.
What are the key properties of N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline?
N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 357.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-cyclohexylpyrrol-3-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 50854384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).