N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline

C20H19N5O4 — CID 126071232

IUPACN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1ccccc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C20H19N5O4/c1-13-6-4-5-7-19(13)23-14(2)10-16(15(23)3)12-21-22-18-9-8-17(24(26)27)11-20(18)25(28)29/h4-12,22H,1-3H3/b21-12-
InChIKeyQHACZFSLGVBYEN-MTJSOVHGSA-N
MW393.40 g/mol
LogP4.66
Rot. Bonds6

About N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline

N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 126071232) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID126071232
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
SMILESCc1ccccc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIInChI=1S/C20H19N5O4/c1-13-6-4-5-7-19(13)23-14(2)10-16(15(23)3)12-21-22-18-9-8-17(24(26)27)11-20(18)25(28)29/h4-12,22H,1-3H3/b21-12-
InChIKeyQHACZFSLGVBYEN-MTJSOVHGSA-N
XLogP4.66
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 6301279
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099948
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline
CID 6161598
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 3973040
N-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3306274
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126002183
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 4230597
N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
CID 2752399
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline (CID 126071232) is N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline is Cc1ccccc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is QHACZFSLGVBYEN-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-13-6-4-5-7-19(13)23-14(2)10-16(15(23)3)12-21-22-18-9-8-17(24(26)27)11-20(18)25(28)29/h4-12,22H,1-3H3/b21-12-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline?
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 393.40 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 126071232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).