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

C19H14N4O6 — CID 3089902

IUPAC4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H
InChIKeyYOQPCWIXYUNEET-UHFFFAOYSA-N
MW394.34 g/mol
LogP3.78
Rot. Bonds6

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

4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol (PubChem CID 3089902) has the molecular formula C19H14N4O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
PubChem CID3089902
Molecular FormulaC19H14N4O6
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC Name4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H
InChIKeyYOQPCWIXYUNEET-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_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

2-[(2,4-Dinitro-phenyl)-hydrazonomethyl]-4-nitro-phenol
CID 135537481
2-{1-[(2-Nitro-phenyl)-hydrazono]-ethyl}-phenol
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
[2,2-Bis(4-methoxyphenyl)-1-azavinyl](2,4-dinitrophenyl)amine
CID 4688616

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol?
The IUPAC name of 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol (CID 3089902) is 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol.
What is the SMILES notation for 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol?
The canonical SMILES for 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol is O=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol?
The InChIKey is YOQPCWIXYUNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H.
What are the key properties of 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol?
4-[N-(2,4-dinitroanilino)-C-(4-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 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol is sourced from PubChem (CID 3089902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).