2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid

C9H9FN2O4 — CID 138584666

IUPAC2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)c(/C(N)=N/O)c1
InChIInChI=1S/C9H9FN2O4/c1-16-4-2-5(8(11)12-15)7(10)6(3-4)9(13)14/h2-3,15H,1H3,(H2,11,12)(H,13,14)
InChIKeyAWWUJQSJYKPKPK-UHFFFAOYSA-N
MW228.18 g/mol
LogP0.63
Rot. Bonds3

About 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid

2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid (PubChem CID 138584666) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid
PubChem CID138584666
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)c(/C(N)=N/O)c1
InChIInChI=1S/C9H9FN2O4/c1-16-4-2-5(8(11)12-15)7(10)6(3-4)9(13)14/h2-3,15H,1H3,(H2,11,12)(H,13,14)
InChIKeyAWWUJQSJYKPKPK-UHFFFAOYSA-N
XLogP0.63
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-ethyl-2-fluoro-5-methoxybenzoic acid
CID 123425084
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate
CID 138602367
4,5-difluoro-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 83881115
1,3,5-trimethoxybenzene;urea
CID 174919725
5-amino-2-fluoro-3,4-dimethoxybenzoic acid
CID 84680796
2-amino-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 83385991
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
2-(2,3-difluoro-4-methylphenyl)-5-methoxybenzoic acid
CID 107514003
3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
CID 84669828
5-methoxy-3-methyl-2-sulfanylbenzoic acid
CID 91874590
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid?
The IUPAC name of 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid (CID 138584666) is 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)c(/C(N)=N/O)c1.
What is the InChIKey of 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid?
The InChIKey is AWWUJQSJYKPKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c1-16-4-2-5(8(11)12-15)7(10)6(3-4)9(13)14/h2-3,15H,1H3,(H2,11,12)(H,13,14).
What are the key properties of 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid?
2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid has a molecular weight of 228.18 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid is sourced from PubChem (CID 138584666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).