3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine

C24H20N6O4 — CID 71504070

IUPAC3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine
SMILESCc1ccc(Nc2ccccc2Nc2cc(Nc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N6O4/c1-16-8-10-17(11-9-16)26-19-6-2-3-7-20(19)28-22-13-21(27-18-5-4-12-25-15-18)23(29(31)32)14-24(22)30(33)34/h2-15,26-28H,1H3
InChIKeyYZNDOJJLOHGEGT-UHFFFAOYSA-N
MW456.46 g/mol
LogP6.44
Rot. Bonds8

About 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine

3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine (PubChem CID 71504070) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine
PubChem CID71504070
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine
SMILESCc1ccc(Nc2ccccc2Nc2cc(Nc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N6O4/c1-16-8-10-17(11-9-16)26-19-6-2-3-7-20(19)28-22-13-21(27-18-5-4-12-25-15-18)23(29(31)32)14-24(22)30(33)34/h2-15,26-28H,1H3
InChIKeyYZNDOJJLOHGEGT-UHFFFAOYSA-N
XLogP6.44
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-fluoro-2-nitrophenyl)pyridin-3-amine
CID 58459332
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol
CID 3398102
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
2-ethyl-7-nitro-N-pyridin-3-yl-1H-indol-4-amine
CID 174864199
4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
CID 108745001
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
ethane;N-(2-methylphenyl)pyridin-3-amine
CID 143449341
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 23495404
5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530
5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
2-N-[2-(4-chloroanilino)phenyl]-4-N-pyridin-3-ylbenzene-1,2,4,5-tetramine
CID 71505179

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine (CID 71504070) is 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine is Cc1ccc(Nc2ccccc2Nc2cc(Nc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine?
The InChIKey is YZNDOJJLOHGEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-16-8-10-17(11-9-16)26-19-6-2-3-7-20(19)28-22-13-21(27-18-5-4-12-25-15-18)23(29(31)32)14-24(22)30(33)34/h2-15,26-28H,1H3.
What are the key properties of 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine?
3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine has a molecular weight of 456.46 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine is sourced from PubChem (CID 71504070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).