4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol

C19H14N4O5 — CID 135437145

IUPAC4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O5/c24-16-9-6-14(7-10-16)19(13-4-2-1-3-5-13)21-20-17-11-8-15(22(25)26)12-18(17)23(27)28/h1-12,20,24H/b21-19+
InChIKeyWZJGXIMJBQYWBF-XUTLUUPISA-N
MW378.34 g/mol
LogP4.07
Rot. Bonds6

About 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol

4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol (PubChem CID 135437145) has the molecular formula C19H14N4O5 and a molecular weight of 378.34 g/mol. Its IUPAC name is 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol
PubChem CID135437145
Molecular FormulaC19H14N4O5
Molecular Weight378.34 g/mol
Exact Mass378.10
IUPAC Name4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O5/c24-16-9-6-14(7-10-16)19(13-4-2-1-3-5-13)21-20-17-11-8-15(22(25)26)12-18(17)23(27)28/h1-12,20,24H/b21-19+
InChIKeyWZJGXIMJBQYWBF-XUTLUUPISA-N
XLogP4.07
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.07
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
2-[(2,4-Dinitro-phenyl)-hydrazonomethyl]-4-nitro-phenol
CID 135537481
(6Z)-6-[1-[2-(2-nitrophenyl)hydrazinyl]ethylidene]cyclohexa-2,4-dien-1-one
CID 135537585
4-{(1E)-1-[2-(2-nitrophenyl)hydrazinylidene]propyl}phenol
CID 135455069
4-{(1E)-1-[2-(2,4-dinitrophenyl)hydrazinylidene]propyl}phenol
CID 135642212
(1E)-1-(4-hydroxyphenyl)ethanone (4-nitrophenyl)hydrazone
CID 135440580
2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol
CID 135519867
4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol
CID 135614586
2,4-Dihydroxybenzaldehyde (2,4-dinitrophenyl)hydrazone
CID 135533486
N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline
CID 54604199
4-[(Z)-N-(2,4-dinitroanilino)-C-naphthalen-1-ylcarbonimidoyl]phenol
CID 135407588
4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
CID 135546138

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol?
The IUPAC name of 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol (CID 135437145) is 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol is O=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol?
The InChIKey is WZJGXIMJBQYWBF-XUTLUUPISA-N. The full InChI is InChI=1S/C19H14N4O5/c24-16-9-6-14(7-10-16)19(13-4-2-1-3-5-13)21-20-17-11-8-15(22(25)26)12-18(17)23(27)28/h1-12,20,24H/b21-19+.
What are the key properties of 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol?
4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol has a molecular weight of 378.34 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]phenol is sourced from PubChem (CID 135437145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).