[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate

C11H9ClFN5O3 — CID 11977608

IUPAC[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
SMILESCC(=O)ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1N
InChIInChI=1S/C11H9ClFN5O3/c1-5(19)20-18-11(9-10(14)17-21-16-9)15-6-2-3-8(13)7(12)4-6/h2-4H,1H3,(H2,14,17)(H,15,18)
InChIKeyMREXJMDSCJFIKP-UHFFFAOYSA-N
MW313.68 g/mol
LogP1.59
Rot. Bonds2

About [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate

[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate (PubChem CID 11977608) has the molecular formula C11H9ClFN5O3 and a molecular weight of 313.68 g/mol. Its IUPAC name is [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate.

Molecular Properties

Compound Name[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
PubChem CID11977608
Molecular FormulaC11H9ClFN5O3
Molecular Weight313.68 g/mol
Exact Mass313.04
IUPAC Name[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
SMILESCC(=O)ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1N
InChIInChI=1S/C11H9ClFN5O3/c1-5(19)20-18-11(9-10(14)17-21-16-9)15-6-2-3-8(13)7(12)4-6/h2-4H,1H3,(H2,14,17)(H,15,18)
InChIKeyMREXJMDSCJFIKP-UHFFFAOYSA-N
XLogP1.59
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate
CID 3345650
benzyl N-[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]carbamate
CID 139520753
4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate
CID 3796387
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507149
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-(hydroxymethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135520680
[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869289
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869107
4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide
CID 155675374
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869227
4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide
CID 139507077

Frequently Asked Questions

What is the IUPAC name of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate?
The IUPAC name of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate (CID 11977608) is [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate.
What is the SMILES notation for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate?
The canonical SMILES for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate is CC(=O)ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1N.
What is the InChIKey of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate?
The InChIKey is MREXJMDSCJFIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN5O3/c1-5(19)20-18-11(9-10(14)17-21-16-9)15-6-2-3-8(13)7(12)4-6/h2-4H,1H3,(H2,14,17)(H,15,18).
What are the key properties of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate?
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate has a molecular weight of 313.68 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate is sourced from PubChem (CID 11977608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).