[2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate

C17H17Cl2N5O5 — CID 89030797

IUPAC[2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
SMILESNc1cc(Cl)c(NC2=NCCN2C(=O)Oc2ccccc2CON(O)O)c(Cl)c1
InChIInChI=1S/C17H17Cl2N5O5/c18-12-7-11(20)8-13(19)15(12)22-16-21-5-6-23(16)17(25)29-14-4-2-1-3-10(14)9-28-24(26)27/h1-4,7-8,26-27H,5-6,9,20H2,(H,21,22)
InChIKeyABRFKTXVNYGFPZ-UHFFFAOYSA-N
MW442.26 g/mol
LogP3.37
Rot. Bonds5

About [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate

[2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate (PubChem CID 89030797) has the molecular formula C17H17Cl2N5O5 and a molecular weight of 442.26 g/mol. Its IUPAC name is [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Name[2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
PubChem CID89030797
Molecular FormulaC17H17Cl2N5O5
Molecular Weight442.26 g/mol
Exact Mass441.06
IUPAC Name[2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
SMILESNc1cc(Cl)c(NC2=NCCN2C(=O)Oc2ccccc2CON(O)O)c(Cl)c1
InChIInChI=1S/C17H17Cl2N5O5/c18-12-7-11(20)8-13(19)15(12)22-16-21-5-6-23(16)17(25)29-14-4-2-1-3-10(14)9-28-24(26)27/h1-4,7-8,26-27H,5-6,9,20H2,(H,21,22)
InChIKeyABRFKTXVNYGFPZ-UHFFFAOYSA-N
XLogP3.37
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate (CID 89030797) is [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate is Nc1cc(Cl)c(NC2=NCCN2C(=O)Oc2ccccc2CON(O)O)c(Cl)c1.
What is the InChIKey of [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is ABRFKTXVNYGFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O5/c18-12-7-11(20)8-13(19)15(12)22-16-21-5-6-23(16)17(25)29-14-4-2-1-3-10(14)9-28-24(26)27/h1-4,7-8,26-27H,5-6,9,20H2,(H,21,22).
What are the key properties of [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate?
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 442.26 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 89030797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).