N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline

C19H17N5O5 — CID 50857758

IUPACN-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESCOc1ccc(-n2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C19H17N5O5/c1-13-9-14(12-22(13)15-3-6-17(29-2)7-4-15)11-20-21-18-8-5-16(23(25)26)10-19(18)24(27)28/h3-12,21H,1-2H3/b20-11-
InChIKeyALBQJNIOZKPHNC-JAIQZWGSSA-N
MW395.38 g/mol
LogP4.06
Rot. Bonds7

About N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline

N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 50857758) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID50857758
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC NameN-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESCOc1ccc(-n2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C19H17N5O5/c1-13-9-14(12-22(13)15-3-6-17(29-2)7-4-15)11-20-21-18-8-5-16(23(25)26)10-19(18)24(27)28/h3-12,21H,1-2H3/b20-11-
InChIKeyALBQJNIOZKPHNC-JAIQZWGSSA-N
XLogP4.06
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 6301279
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370898

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline (CID 50857758) is N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline is COc1ccc(-n2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C)cc1.
What is the InChIKey of N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is ALBQJNIOZKPHNC-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-13-9-14(12-22(13)15-3-6-17(29-2)7-4-15)11-20-21-18-8-5-16(23(25)26)10-19(18)24(27)28/h3-12,21H,1-2H3/b20-11-.
What are the key properties of N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 395.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 50857758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).