2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol

C19H14N4O6 — CID 135509444

IUPAC2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(NN=C(c2ccccc2O)c2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6/c24-17-7-3-1-5-13(17)19(14-6-2-4-8-18(14)25)21-20-15-10-9-12(22(26)27)11-16(15)23(28)29/h1-11,20,24-25H
InChIKeyDSSZLMLKZHSBQS-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.78
Rot. Bonds6

About 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol

2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol (PubChem CID 135509444) has the molecular formula C19H14N4O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol.

Molecular Properties

Compound Name2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol
PubChem CID135509444
Molecular FormulaC19H14N4O6
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC Name2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(NN=C(c2ccccc2O)c2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6/c24-17-7-3-1-5-13(17)19(14-6-2-4-8-18(14)25)21-20-15-10-9-12(22(26)27)11-16(15)23(28)29/h1-11,20,24-25H
InChIKeyDSSZLMLKZHSBQS-UHFFFAOYSA-N
XLogP3.78
TPSA151.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol?
The IUPAC name of 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol (CID 135509444) is 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol.
What is the SMILES notation for 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol?
The canonical SMILES for 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol is O=[N+]([O-])c1ccc(NN=C(c2ccccc2O)c2ccccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol?
The InChIKey is DSSZLMLKZHSBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6/c24-17-7-3-1-5-13(17)19(14-6-2-4-8-18(14)25)21-20-15-10-9-12(22(26)27)11-16(15)23(28)29/h1-11,20,24-25H.
What are the key properties of 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol?
2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol has a molecular weight of 394.34 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,4-dinitroanilino)-C-(2-hydroxyphenyl)carbonimidoyl]phenol is sourced from PubChem (CID 135509444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).