4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline

C19H17N5O4 — CID 155536174

IUPAC4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(CNc3ccc([N+](=O)[O-])cc3)nc2)cc1
InChIInChI=1S/C19H17N5O4/c25-23(26)18-7-3-15(4-8-18)20-11-14-1-2-17(21-12-14)13-22-16-5-9-19(10-6-16)24(27)28/h1-10,12,20,22H,11,13H2
InChIKeyDJFLMJARKLTJFW-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.12
Rot. Bonds8

About 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline

4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline (PubChem CID 155536174) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline
PubChem CID155536174
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(CNc3ccc([N+](=O)[O-])cc3)nc2)cc1
InChIInChI=1S/C19H17N5O4/c25-23(26)18-7-3-15(4-8-18)20-11-14-1-2-17(21-12-14)13-22-16-5-9-19(10-6-16)24(27)28/h1-10,12,20,22H,11,13H2
InChIKeyDJFLMJARKLTJFW-UHFFFAOYSA-N
XLogP4.12
TPSA123.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline with MolForge

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Related Compounds

Pyrinuron
CID 40813
2-[(E)-2-(4-nitrophenyl)vinyl]pyridine
CID 5376482
3-methyl-N-[[6-[(3-methylanilino)methyl]-3-pyridinyl]methyl]aniline
CID 134132646
1-(4-Nitrophenyl)-4-(4-pyridinylmethyl)piperazine
CID 2845539
2-(m-Nitrostyryl)pyridine
CID 5376493
N'-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2890969
N,N-Dimethyl-N'-(6-nitro-quinolin-4-yl)-propane-1,3-diamine
CID 10107400
1-benzyl-3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 11221282
3-fluoro-N-[[6-[(3-fluoroanilino)methyl]-3-pyridinyl]methyl]aniline
CID 134135695
4-ethyl-N-[[6-[(4-ethylanilino)methyl]-3-pyridinyl]methyl]aniline
CID 145233160
6-nitro-N-(2-phenylethyl)quinolin-4-amine
CID 146403434
N-(2-nitro-5-piperazin-1-ylphenyl)-N-(pyridin-3-ylmethyl)amine
CID 2771422

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline?
The IUPAC name of 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline (CID 155536174) is 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline.
What is the SMILES notation for 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline?
The canonical SMILES for 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline is O=[N+]([O-])c1ccc(NCc2ccc(CNc3ccc([N+](=O)[O-])cc3)nc2)cc1.
What is the InChIKey of 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline?
The InChIKey is DJFLMJARKLTJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c25-23(26)18-7-3-15(4-8-18)20-11-14-1-2-17(21-12-14)13-22-16-5-9-19(10-6-16)24(27)28/h1-10,12,20,22H,11,13H2.
What are the key properties of 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline?
4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline has a molecular weight of 379.38 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline is sourced from PubChem (CID 155536174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).