2-amino-6-fluorobenzoic acid;isocyanatobenzene

C14H11FN2O3 — CID 161007399

IUPAC2-amino-6-fluorobenzoic acid;isocyanatobenzene
SMILESNc1cccc(F)c1C(=O)O.O=C=Nc1ccccc1
InChIInChI=1S/C7H6FNO2.C7H5NO/c8-4-2-1-3-5(9)6(4)7(10)11;9-6-8-7-4-2-1-3-5-7/h1-3H,9H2,(H,10,11);1-5H
InChIKeyTWRLPIONRHYLBE-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.76
Rot. Bonds2

About 2-amino-6-fluorobenzoic acid;isocyanatobenzene

2-amino-6-fluorobenzoic acid;isocyanatobenzene (PubChem CID 161007399) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-amino-6-fluorobenzoic acid;isocyanatobenzene.

Molecular Properties

Compound Name2-amino-6-fluorobenzoic acid;isocyanatobenzene
PubChem CID161007399
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC Name2-amino-6-fluorobenzoic acid;isocyanatobenzene
SMILESNc1cccc(F)c1C(=O)O.O=C=Nc1ccccc1
InChIInChI=1S/C7H6FNO2.C7H5NO/c8-4-2-1-3-5(9)6(4)7(10)11;9-6-8-7-4-2-1-3-5-7/h1-3H,9H2,(H,10,11);1-5H
InChIKeyTWRLPIONRHYLBE-UHFFFAOYSA-N
XLogP2.76
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluorobenzoic acid;isocyanatobenzene?
The IUPAC name of 2-amino-6-fluorobenzoic acid;isocyanatobenzene (CID 161007399) is 2-amino-6-fluorobenzoic acid;isocyanatobenzene.
What is the SMILES notation for 2-amino-6-fluorobenzoic acid;isocyanatobenzene?
The canonical SMILES for 2-amino-6-fluorobenzoic acid;isocyanatobenzene is Nc1cccc(F)c1C(=O)O.O=C=Nc1ccccc1.
What is the InChIKey of 2-amino-6-fluorobenzoic acid;isocyanatobenzene?
The InChIKey is TWRLPIONRHYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2.C7H5NO/c8-4-2-1-3-5(9)6(4)7(10)11;9-6-8-7-4-2-1-3-5-7/h1-3H,9H2,(H,10,11);1-5H.
What are the key properties of 2-amino-6-fluorobenzoic acid;isocyanatobenzene?
2-amino-6-fluorobenzoic acid;isocyanatobenzene has a molecular weight of 274.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluorobenzoic acid;isocyanatobenzene is sourced from PubChem (CID 161007399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).