3-carbonofluorimidoyl-4-(methylamino)benzoic acid

C9H9FN2O2 — CID 169241063

IUPAC3-carbonofluorimidoyl-4-(methylamino)benzoic acid
SMILES[H]/N=C(\F)c1cc(C(=O)O)ccc1NC
InChIInChI=1S/C9H9FN2O2/c1-12-7-3-2-5(9(13)14)4-6(7)8(10)11/h2-4,11-12H,1H3,(H,13,14)/b11-8-
InChIKeyICOZIIPTLZSZFQ-FLIBITNWSA-N
MW196.18 g/mol
LogP1.72
Rot. Bonds3

About 3-carbonofluorimidoyl-4-(methylamino)benzoic acid

3-carbonofluorimidoyl-4-(methylamino)benzoic acid (PubChem CID 169241063) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-carbonofluorimidoyl-4-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-carbonofluorimidoyl-4-(methylamino)benzoic acid
PubChem CID169241063
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name3-carbonofluorimidoyl-4-(methylamino)benzoic acid
SMILES[H]/N=C(\F)c1cc(C(=O)O)ccc1NC
InChIInChI=1S/C9H9FN2O2/c1-12-7-3-2-5(9(13)14)4-6(7)8(10)11/h2-4,11-12H,1H3,(H,13,14)/b11-8-
InChIKeyICOZIIPTLZSZFQ-FLIBITNWSA-N
XLogP1.72
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorobenzenecarboximidoyl)-4-(methylamino)benzoic acid
CID 88569484
ethane;4-(methylamino)-3-sulfanylbenzoic acid
CID 143465349
4-bromo-2-(methylamino)benzenecarboximidoyl fluoride
CID 145094809
methyl 4-(methylamino)-3-propanimidoylbenzoate
CID 123868195
3-cyano-4-(methylamino)benzoic acid
CID 131012409
ethane;3-ethenyl-4-(methylamino)benzoic acid
CID 145311632
3-cyclopropyl-4-(methylamino)benzoic acid
CID 176970275
3-diazenyl-4-(ethylamino)benzoic acid
CID 163431249
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
CID 57478924
5-amino-2-(methylamino)benzoic acid
CID 19006283
4-amino-3-carbamimidoylbenzoic acid
CID 155053742

Frequently Asked Questions

What is the IUPAC name of 3-carbonofluorimidoyl-4-(methylamino)benzoic acid?
The IUPAC name of 3-carbonofluorimidoyl-4-(methylamino)benzoic acid (CID 169241063) is 3-carbonofluorimidoyl-4-(methylamino)benzoic acid.
What is the SMILES notation for 3-carbonofluorimidoyl-4-(methylamino)benzoic acid?
The canonical SMILES for 3-carbonofluorimidoyl-4-(methylamino)benzoic acid is [H]/N=C(\F)c1cc(C(=O)O)ccc1NC.
What is the InChIKey of 3-carbonofluorimidoyl-4-(methylamino)benzoic acid?
The InChIKey is ICOZIIPTLZSZFQ-FLIBITNWSA-N. The full InChI is InChI=1S/C9H9FN2O2/c1-12-7-3-2-5(9(13)14)4-6(7)8(10)11/h2-4,11-12H,1H3,(H,13,14)/b11-8-.
What are the key properties of 3-carbonofluorimidoyl-4-(methylamino)benzoic acid?
3-carbonofluorimidoyl-4-(methylamino)benzoic acid has a molecular weight of 196.18 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonofluorimidoyl-4-(methylamino)benzoic acid is sourced from PubChem (CID 169241063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).