[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone

C17H17Cl2N5O4 — CID 89030737

IUPAC[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone
SMILESNc1cc(Cl)c(NC2=NCCN2C(=O)c2ccccc2CON(O)O)c(Cl)c1
InChIInChI=1S/C17H17Cl2N5O4/c18-13-7-11(20)8-14(19)15(13)22-17-21-5-6-23(17)16(25)12-4-2-1-3-10(12)9-28-24(26)27/h1-4,7-8,26-27H,5-6,9,20H2,(H,21,22)
InChIKeyBECRBNHHQCEHCP-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.01
Rot. Bonds5

About [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone

[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone (PubChem CID 89030737) has the molecular formula C17H17Cl2N5O4 and a molecular weight of 426.26 g/mol. Its IUPAC name is [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone.

Molecular Properties

Compound Name[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone
PubChem CID89030737
Molecular FormulaC17H17Cl2N5O4
Molecular Weight426.26 g/mol
Exact Mass425.07
IUPAC Name[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone
SMILESNc1cc(Cl)c(NC2=NCCN2C(=O)c2ccccc2CON(O)O)c(Cl)c1
InChIInChI=1S/C17H17Cl2N5O4/c18-13-7-11(20)8-14(19)15(13)22-17-21-5-6-23(17)16(25)12-4-2-1-3-10(12)9-28-24(26)27/h1-4,7-8,26-27H,5-6,9,20H2,(H,21,22)
InChIKeyBECRBNHHQCEHCP-UHFFFAOYSA-N
XLogP3.01
TPSA123.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone?
The IUPAC name of [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone (CID 89030737) is [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone.
What is the SMILES notation for [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone?
The canonical SMILES for [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone is Nc1cc(Cl)c(NC2=NCCN2C(=O)c2ccccc2CON(O)O)c(Cl)c1.
What is the InChIKey of [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone?
The InChIKey is BECRBNHHQCEHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O4/c18-13-7-11(20)8-14(19)15(13)22-17-21-5-6-23(17)16(25)12-4-2-1-3-10(12)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-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone?
[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone has a molecular weight of 426.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone is sourced from PubChem (CID 89030737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).