2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid

C15H17NO4 — CID 7266443

IUPAC2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid
SMILESC[C@H]1CCC/C(=C\Nc2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C15H17NO4/c1-9-3-2-4-10(14(9)18)8-16-11-5-6-12(15(19)20)13(17)7-11/h5-9,16-17H,2-4H2,1H3,(H,19,20)/b10-8+/t9-/m0/s1
InChIKeyHYLACMFUAOMQJL-WKMLFNHBSA-N
MW275.30 g/mol
LogP2.78
Rot. Bonds3

About 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid

2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid (PubChem CID 7266443) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid
PubChem CID7266443
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid
SMILESC[C@H]1CCC/C(=C\Nc2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C15H17NO4/c1-9-3-2-4-10(14(9)18)8-16-11-5-6-12(15(19)20)13(17)7-11/h5-9,16-17H,2-4H2,1H3,(H,19,20)/b10-8+/t9-/m0/s1
InChIKeyHYLACMFUAOMQJL-WKMLFNHBSA-N
XLogP2.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid (CID 7266443) is 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid is C[C@H]1CCC/C(=C\Nc2ccc(C(=O)O)c(O)c2)C1=O.
What is the InChIKey of 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid?
The InChIKey is HYLACMFUAOMQJL-WKMLFNHBSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-3-2-4-10(14(9)18)8-16-11-5-6-12(15(19)20)13(17)7-11/h5-9,16-17H,2-4H2,1H3,(H,19,20)/b10-8+/t9-/m0/s1.
What are the key properties of 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid?
2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]amino]benzoic acid is sourced from PubChem (CID 7266443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).