N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide

C11H11Cl2N4O2+ — CID 172696727

IUPACN-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide
SMILESNc1c(Cl)cc(NC(=O)C[n+]2cc[nH]c2)c(O)c1Cl
InChIInChI=1S/C11H10Cl2N4O2/c12-6-3-7(11(19)9(13)10(6)14)16-8(18)4-17-2-1-15-5-17/h1-3,5H,4,14H2,(H2,16,18,19)/p+1
InChIKeyGERODYXTWSGZKN-UHFFFAOYSA-O
MW302.14 g/mol
LogP1.54
Rot. Bonds3

About N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide

N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide (PubChem CID 172696727) has the molecular formula C11H11Cl2N4O2+ and a molecular weight of 302.14 g/mol. Its IUPAC name is N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide
PubChem CID172696727
Molecular FormulaC11H11Cl2N4O2+
Molecular Weight302.14 g/mol
Exact Mass301.03
IUPAC NameN-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide
SMILESNc1c(Cl)cc(NC(=O)C[n+]2cc[nH]c2)c(O)c1Cl
InChIInChI=1S/C11H10Cl2N4O2/c12-6-3-7(11(19)9(13)10(6)14)16-8(18)4-17-2-1-15-5-17/h1-3,5H,4,14H2,(H2,16,18,19)/p+1
InChIKeyGERODYXTWSGZKN-UHFFFAOYSA-O
XLogP1.54
TPSA95.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide?
The IUPAC name of N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide (CID 172696727) is N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide.
What is the SMILES notation for N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide?
The canonical SMILES for N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide is Nc1c(Cl)cc(NC(=O)C[n+]2cc[nH]c2)c(O)c1Cl.
What is the InChIKey of N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide?
The InChIKey is GERODYXTWSGZKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10Cl2N4O2/c12-6-3-7(11(19)9(13)10(6)14)16-8(18)4-17-2-1-15-5-17/h1-3,5H,4,14H2,(H2,16,18,19)/p+1.
What are the key properties of N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide?
N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide has a molecular weight of 302.14 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,5-dichloro-2-hydroxyphenyl)-2-(1H-imidazol-3-ium-3-yl)acetamide is sourced from PubChem (CID 172696727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).