4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol

C23H16N4O5 — CID 135407588

IUPAC4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C(/c2ccc(O)cc2)c2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16N4O5/c28-18-11-8-16(9-12-18)23(20-7-3-5-15-4-1-2-6-19(15)20)25-24-21-13-10-17(26(29)30)14-22(21)27(31)32/h1-14,24,28H/b25-23-
InChIKeyKSQVVBJTPXYXGB-BZZOAKBMSA-N
MW428.40 g/mol
LogP5.23
Rot. Bonds6

About 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol

4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol (PubChem CID 135407588) has the molecular formula C23H16N4O5 and a molecular weight of 428.40 g/mol. Its IUPAC name is 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol
PubChem CID135407588
Molecular FormulaC23H16N4O5
Molecular Weight428.40 g/mol
Exact Mass428.11
IUPAC Name4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C(/c2ccc(O)cc2)c2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16N4O5/c28-18-11-8-16(9-12-18)23(20-7-3-5-15-4-1-2-6-19(15)20)25-24-21-13-10-17(26(29)30)14-22(21)27(31)32/h1-14,24,28H/b25-23-
InChIKeyKSQVVBJTPXYXGB-BZZOAKBMSA-N
XLogP5.23
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.40
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

Sivifene
CID 3089902
4-{(1E)-1-[2-(2,4-dinitrophenyl)hydrazinylidene]propyl}phenol
CID 135642212
2-Hydroxy-1-naphthaldehyde (4-nitrophenyl)hydrazone
CID 135400357
4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol
CID 135405272
Benzophenone, 4-hydroxy-, (2,4-dinitrophenyl)hydrazone, (E)-
CID 135437145
2,2'-Dihydroxybenzophenone-2,4-dinitrophenylhydrazone
CID 135509444
9-[(2,4-Dinitrophenyl)hydrazinylidene]fluorene-2,7-diol
CID 135525119
4-[C-(4-hydroxyphenyl)-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135542525
1-[(2,4-Dinitro-phenyl)-hydrazonomethyl]-naphthalen-2-ol
CID 135431334
[4-[N-(2,4-dinitroanilino)-C-(4-phosphonooxyphenyl)carbonimidoyl]phenyl] dihydrogen phosphate
CID 44342584
4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol
CID 135443796
4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol
CID 135542685

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol?
The IUPAC name of 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol (CID 135407588) is 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol?
The canonical SMILES for 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol is O=[N+]([O-])c1ccc(N/N=C(/c2ccc(O)cc2)c2cccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol?
The InChIKey is KSQVVBJTPXYXGB-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H16N4O5/c28-18-11-8-16(9-12-18)23(20-7-3-5-15-4-1-2-6-19(15)20)25-24-21-13-10-17(26(29)30)14-22(21)27(31)32/h1-14,24,28H/b25-23-.
What are the key properties of 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol?
4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol has a molecular weight of 428.40 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol is sourced from PubChem (CID 135407588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).