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

C19H13ClN4O5 — CID 135443796

IUPAC4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C(\c2ccc(O)cc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13ClN4O5/c20-14-5-1-12(2-6-14)19(13-3-8-16(25)9-4-13)22-21-17-10-7-15(23(26)27)11-18(17)24(28)29/h1-11,21,25H/b22-19-
InChIKeyJPJQTIMJQOPDNX-QOCHGBHMSA-N
MW412.79 g/mol
LogP4.73
Rot. Bonds6

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

4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol (PubChem CID 135443796) has the molecular formula C19H13ClN4O5 and a molecular weight of 412.79 g/mol. Its IUPAC name is 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol
PubChem CID135443796
Molecular FormulaC19H13ClN4O5
Molecular Weight412.79 g/mol
Exact Mass412.06
IUPAC Name4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C(\c2ccc(O)cc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13ClN4O5/c20-14-5-1-12(2-6-14)19(13-3-8-16(25)9-4-13)22-21-17-10-7-15(23(26)27)11-18(17)24(28)29/h1-11,21,25H/b22-19-
InChIKeyJPJQTIMJQOPDNX-QOCHGBHMSA-N
XLogP4.73
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.79
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol?
The IUPAC name of 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol (CID 135443796) is 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol is O=[N+]([O-])c1ccc(N/N=C(\c2ccc(O)cc2)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol?
The InChIKey is JPJQTIMJQOPDNX-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H13ClN4O5/c20-14-5-1-12(2-6-14)19(13-3-8-16(25)9-4-13)22-21-17-10-7-15(23(26)27)11-18(17)24(28)29/h1-11,21,25H/b22-19-.
What are the key properties of 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol?
4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol has a molecular weight of 412.79 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(4-chlorophenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenol is sourced from PubChem (CID 135443796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).