2,4-dinitro-N-(xanthen-9-ylideneamino)aniline

C19H12N4O5 — CID 11036173

IUPAC2,4-dinitro-N-(xanthen-9-ylideneamino)aniline
SMILESO=[N+]([O-])c1ccc(NN=c2c3ccccc3oc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O5/c24-22(25)12-9-10-15(16(11-12)23(26)27)20-21-19-13-5-1-3-7-17(13)28-18-8-4-2-6-14(18)19/h1-11,20H
InChIKeyNZFHHASNVIQYIP-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.33
Rot. Bonds4

About 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline

2,4-dinitro-N-(xanthen-9-ylideneamino)aniline (PubChem CID 11036173) has the molecular formula C19H12N4O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(xanthen-9-ylideneamino)aniline
PubChem CID11036173
Molecular FormulaC19H12N4O5
Molecular Weight376.33 g/mol
Exact Mass376.08
IUPAC Name2,4-dinitro-N-(xanthen-9-ylideneamino)aniline
SMILESO=[N+]([O-])c1ccc(NN=c2c3ccccc3oc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O5/c24-22(25)12-9-10-15(16(11-12)23(26)27)20-21-19-13-5-1-3-7-17(13)28-18-8-4-2-6-14(18)19/h1-11,20H
InChIKeyNZFHHASNVIQYIP-UHFFFAOYSA-N
XLogP4.33
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline?
The IUPAC name of 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline (CID 11036173) is 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline.
What is the SMILES notation for 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline?
The canonical SMILES for 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline is O=[N+]([O-])c1ccc(NN=c2c3ccccc3oc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline?
The InChIKey is NZFHHASNVIQYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O5/c24-22(25)12-9-10-15(16(11-12)23(26)27)20-21-19-13-5-1-3-7-17(13)28-18-8-4-2-6-14(18)19/h1-11,20H.
What are the key properties of 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline?
2,4-dinitro-N-(xanthen-9-ylideneamino)aniline has a molecular weight of 376.33 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(xanthen-9-ylideneamino)aniline is sourced from PubChem (CID 11036173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).