4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol

C20H16N4O6 — CID 135958516

IUPAC4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol
SMILESCc1cc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O6/c1-12-10-17(19(24(29)30)11-18(12)23(27)28)21-22-20(13-2-6-15(25)7-3-13)14-4-8-16(26)9-5-14/h2-11,21,25-26H,1H3
InChIKeyCXQDOHAWNAQZAU-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.09
Rot. Bonds6

About 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol

4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol (PubChem CID 135958516) has the molecular formula C20H16N4O6 and a molecular weight of 408.37 g/mol. Its IUPAC name is 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol
PubChem CID135958516
Molecular FormulaC20H16N4O6
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol
SMILESCc1cc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O6/c1-12-10-17(19(24(29)30)11-18(12)23(27)28)21-22-20(13-2-6-15(25)7-3-13)14-4-8-16(26)9-5-14/h2-11,21,25-26H,1H3
InChIKeyCXQDOHAWNAQZAU-UHFFFAOYSA-N
XLogP4.09
TPSA151.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol?
The IUPAC name of 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol (CID 135958516) is 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol.
What is the SMILES notation for 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol?
The canonical SMILES for 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol is Cc1cc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol?
The InChIKey is CXQDOHAWNAQZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6/c1-12-10-17(19(24(29)30)11-18(12)23(27)28)21-22-20(13-2-6-15(25)7-3-13)14-4-8-16(26)9-5-14/h2-11,21,25-26H,1H3.
What are the key properties of 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol?
4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol has a molecular weight of 408.37 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(4-hydroxyphenyl)-N-(5-methyl-2,4-dinitroanilino)carbonimidoyl]phenol is sourced from PubChem (CID 135958516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).