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

C19H13ClN4O6 — CID 135546138

IUPAC4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C19H13ClN4O6/c20-15-9-16(18(24(29)30)10-17(15)23(27)28)21-22-19(11-1-5-13(25)6-2-11)12-3-7-14(26)8-4-12/h1-10,21,25-26H
InChIKeyPIVWNMNUOAHWRO-UHFFFAOYSA-N
MW428.79 g/mol
LogP4.43
Rot. Bonds6

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

4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol (PubChem CID 135546138) has the molecular formula C19H13ClN4O6 and a molecular weight of 428.79 g/mol. Its IUPAC name is 4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
PubChem CID135546138
Molecular FormulaC19H13ClN4O6
Molecular Weight428.79 g/mol
Exact Mass428.05
IUPAC Name4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C19H13ClN4O6/c20-15-9-16(18(24(29)30)10-17(15)23(27)28)21-22-19(11-1-5-13(25)6-2-11)12-3-7-14(26)8-4-12/h1-10,21,25-26H
InChIKeyPIVWNMNUOAHWRO-UHFFFAOYSA-N
XLogP4.43
TPSA151.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 54.43
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-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol?
The IUPAC name of 4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol (CID 135546138) is 4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol.
What is the SMILES notation for 4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol?
The canonical SMILES for 4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1Cl.
What is the InChIKey of 4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol?
The InChIKey is PIVWNMNUOAHWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O6/c20-15-9-16(18(24(29)30)10-17(15)23(27)28)21-22-19(11-1-5-13(25)6-2-11)12-3-7-14(26)8-4-12/h1-10,21,25-26H.
What are the key properties of 4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol?
4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol has a molecular weight of 428.79 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(5-chloro-2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol is sourced from PubChem (CID 135546138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).