3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid

C16H11F2N3O5 — CID 172919480

IUPAC3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid
SMILESN/C(=N\O)c1cc(F)cc(C(=O)O)c1.[C-]#[N+]c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C8H7FN2O3.C8H4FNO2/c9-6-2-4(7(10)11-14)1-5(3-6)8(12)13;1-10-7-3-5(8(11)12)2-6(9)4-7/h1-3,14H,(H2,10,11)(H,12,13);2-4H,(H,11,12)
InChIKeyZUNRRVHABMURKY-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.69
Rot. Bonds3

About 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid

3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid (PubChem CID 172919480) has the molecular formula C16H11F2N3O5 and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid
PubChem CID172919480
Molecular FormulaC16H11F2N3O5
Molecular Weight363.28 g/mol
Exact Mass363.07
IUPAC Name3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid
SMILESN/C(=N\O)c1cc(F)cc(C(=O)O)c1.[C-]#[N+]c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C8H7FN2O3.C8H4FNO2/c9-6-2-4(7(10)11-14)1-5(3-6)8(12)13;1-10-7-3-5(8(11)12)2-6(9)4-7/h1-3,14H,(H2,10,11)(H,12,13);2-4H,(H,11,12)
InChIKeyZUNRRVHABMURKY-UHFFFAOYSA-N
XLogP2.69
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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

methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
CID 129386894
3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 172966367
CID 144826578
CID 144826578
hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate
CID 172956734
3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid
CID 164527247
hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate
CID 172959722
2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide
CID 114231754
3-isocyanobenzoic acid
CID 20667055
3-fluoro-5-nitrosobenzoic acid
CID 126689712
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid?
The IUPAC name of 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid (CID 172919480) is 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid.
What is the SMILES notation for 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid?
The canonical SMILES for 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid is N/C(=N\O)c1cc(F)cc(C(=O)O)c1.[C-]#[N+]c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid?
The InChIKey is ZUNRRVHABMURKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O3.C8H4FNO2/c9-6-2-4(7(10)11-14)1-5(3-6)8(12)13;1-10-7-3-5(8(11)12)2-6(9)4-7/h1-3,14H,(H2,10,11)(H,12,13);2-4H,(H,11,12).
What are the key properties of 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid?
3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid has a molecular weight of 363.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid is sourced from PubChem (CID 172919480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).