N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline

C13H11N5O4 — CID 2752399

IUPACN-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
SMILESCc1ccncc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O4/c1-9-4-5-14-7-10(9)8-15-16-12-3-2-11(17(19)20)6-13(12)18(21)22/h2-8,16H,1H3
InChIKeyXYMGEKZBLBKHIO-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.65
Rot. Bonds5

About N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline

N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline (PubChem CID 2752399) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
PubChem CID2752399
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC NameN-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
SMILESCc1ccncc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O4/c1-9-4-5-14-7-10(9)8-15-16-12-3-2-11(17(19)20)6-13(12)18(21)22/h2-8,16H,1H3
InChIKeyXYMGEKZBLBKHIO-UHFFFAOYSA-N
XLogP2.65
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.65
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

N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 6185581
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 4230597
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
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135533486
N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 9016165
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126071232
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 137122714

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline (CID 2752399) is N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline is Cc1ccncc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is XYMGEKZBLBKHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4/c1-9-4-5-14-7-10(9)8-15-16-12-3-2-11(17(19)20)6-13(12)18(21)22/h2-8,16H,1H3.
What are the key properties of N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline?
N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 301.26 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 2752399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).