3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine

C24H20ClN5O2 — CID 90137085

IUPAC3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine
SMILESCc1cc([N+](=O)[O-])c(Nc2cccnc2)cc1Nc1ccccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O2/c1-16-13-24(30(31)32)23(28-19-5-4-12-26-15-19)14-22(16)29-21-7-3-2-6-20(21)27-18-10-8-17(25)9-11-18/h2-15,27-29H,1H3
InChIKeyGVUVESMJOHVTFY-UHFFFAOYSA-N
MW445.91 g/mol
LogP7.18
Rot. Bonds7

About 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine

3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine (PubChem CID 90137085) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine
PubChem CID90137085
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine
SMILESCc1cc([N+](=O)[O-])c(Nc2cccnc2)cc1Nc1ccccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O2/c1-16-13-24(30(31)32)23(28-19-5-4-12-26-15-19)14-22(16)29-21-7-3-2-6-20(21)27-18-10-8-17(25)9-11-18/h2-15,27-29H,1H3
InChIKeyGVUVESMJOHVTFY-UHFFFAOYSA-N
XLogP7.18
TPSA92.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine (CID 90137085) is 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine is Cc1cc([N+](=O)[O-])c(Nc2cccnc2)cc1Nc1ccccc1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine?
The InChIKey is GVUVESMJOHVTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-16-13-24(30(31)32)23(28-19-5-4-12-26-15-19)14-22(16)29-21-7-3-2-6-20(21)27-18-10-8-17(25)9-11-18/h2-15,27-29H,1H3.
What are the key properties of 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine?
3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine has a molecular weight of 445.91 g/mol, XLogP of 7.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-chloroanilino)phenyl]-4-methyl-6-nitro-1-N-pyridin-3-ylbenzene-1,3-diamine is sourced from PubChem (CID 90137085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).