(3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide

C9H9ClFN3O2 — CID 107530741

IUPAC(3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide
SMILESN/C(CC(=O)Nc1cc(F)ccc1Cl)=N/O
InChIInChI=1S/C9H9ClFN3O2/c10-6-2-1-5(11)3-7(6)13-9(15)4-8(12)14-16/h1-3,16H,4H2,(H2,12,14)(H,13,15)
InChIKeyDKYUDFAZBXXYCH-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.55
Rot. Bonds3

About (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide

(3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide (PubChem CID 107530741) has the molecular formula C9H9ClFN3O2 and a molecular weight of 245.64 g/mol. Its IUPAC name is (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name(3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide
PubChem CID107530741
Molecular FormulaC9H9ClFN3O2
Molecular Weight245.64 g/mol
Exact Mass245.04
IUPAC Name(3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide
SMILESN/C(CC(=O)Nc1cc(F)ccc1Cl)=N/O
InChIInChI=1S/C9H9ClFN3O2/c10-6-2-1-5(11)3-7(6)13-9(15)4-8(12)14-16/h1-3,16H,4H2,(H2,12,14)(H,13,15)
InChIKeyDKYUDFAZBXXYCH-UHFFFAOYSA-N
XLogP1.55
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-amino-N-(2,5-dichloro-4-methylphenyl)-3-hydroxyiminopropanamide
CID 104727903
3-(2-chloro-5-fluoroanilino)-N'-hydroxypropanimidamide
CID 107528793
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
1-(2-chloro-5-fluorophenyl)-2-ethylguanidine
CID 107531361
2-azido-N-(2-chloro-5-fluorophenyl)acetamide
CID 112707918
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
3-amino-N-(2-fluorophenyl)-3-hydroxyiminopropanamide
CID 53397139
(3Z)-3-amino-N-(2-fluoro-5-methylphenyl)-3-hydroxyiminopropanamide
CID 43156189
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
1-(2-chloro-5-fluorophenyl)-2-propan-2-ylguanidine
CID 107531363
2-amino-N-(2-chloro-5-fluorophenyl)butanediamide
CID 113288249
N-(2-chloro-5-fluorophenyl)-2-(cyclopropylamino)acetamide
CID 103843641

Frequently Asked Questions

What is the IUPAC name of (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide?
The IUPAC name of (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide (CID 107530741) is (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide.
What is the SMILES notation for (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide?
The canonical SMILES for (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide is N/C(CC(=O)Nc1cc(F)ccc1Cl)=N/O.
What is the InChIKey of (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide?
The InChIKey is DKYUDFAZBXXYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3O2/c10-6-2-1-5(11)3-7(6)13-9(15)4-8(12)14-16/h1-3,16H,4H2,(H2,12,14)(H,13,15).
What are the key properties of (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide?
(3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide has a molecular weight of 245.64 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide is sourced from PubChem (CID 107530741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).