4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol

C19H14N4O8 — CID 135405272

IUPAC4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2O)c2ccc(O)cc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O8/c24-11-2-4-13(17(26)8-11)19(14-5-3-12(25)9-18(14)27)21-20-15-6-1-10(22(28)29)7-16(15)23(30)31/h1-9,20,24-27H
InChIKeyGFTQJCXJKNENRE-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.19
Rot. Bonds6

About 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol

4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol (PubChem CID 135405272) has the molecular formula C19H14N4O8 and a molecular weight of 426.34 g/mol. Its IUPAC name is 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol
PubChem CID135405272
Molecular FormulaC19H14N4O8
Molecular Weight426.34 g/mol
Exact Mass426.08
IUPAC Name4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2O)c2ccc(O)cc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O8/c24-11-2-4-13(17(26)8-11)19(14-5-3-12(25)9-18(14)27)21-20-15-6-1-10(22(28)29)7-16(15)23(30)31/h1-9,20,24-27H
InChIKeyGFTQJCXJKNENRE-UHFFFAOYSA-N
XLogP3.19
TPSA191.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol (CID 135405272) is 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol is O=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2O)c2ccc(O)cc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol?
The InChIKey is GFTQJCXJKNENRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O8/c24-11-2-4-13(17(26)8-11)19(14-5-3-12(25)9-18(14)27)21-20-15-6-1-10(22(28)29)7-16(15)23(30)31/h1-9,20,24-27H.
What are the key properties of 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol?
4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol has a molecular weight of 426.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135405272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).