4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol

C19H14N4O6 — CID 135542685

IUPAC4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2ccc(O)cc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6/c24-14-7-8-15(18(25)11-14)19(12-4-2-1-3-5-12)21-20-16-9-6-13(22(26)27)10-17(16)23(28)29/h1-11,20,24-25H/b21-19+
InChIKeyMLHGXLBSSVHOAR-XUTLUUPISA-N
MW394.34 g/mol
LogP3.78
Rot. Bonds6

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

4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135542685) has the molecular formula C19H14N4O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol
PubChem CID135542685
Molecular FormulaC19H14N4O6
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC Name4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2ccc(O)cc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6/c24-14-7-8-15(18(25)11-14)19(12-4-2-1-3-5-12)21-20-16-9-6-13(22(26)27)10-17(16)23(28)29/h1-11,20,24-25H/b21-19+
InChIKeyMLHGXLBSSVHOAR-XUTLUUPISA-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': '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-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol (CID 135542685) is 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol is O=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2ccc(O)cc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is MLHGXLBSSVHOAR-XUTLUUPISA-N. The full InChI is InChI=1S/C19H14N4O6/c24-14-7-8-15(18(25)11-14)19(12-4-2-1-3-5-12)21-20-16-9-6-13(22(26)27)10-17(16)23(28)29/h1-11,20,24-25H/b21-19+.
What are the key properties of 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol?
4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol 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 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135542685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).