2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid

C16H19NO4 — CID 171146634

IUPAC2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid
SMILESCC1CCCC(C=CNc2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C16H19NO4/c1-10-3-2-4-11(15(10)19)7-8-17-12-5-6-13(16(20)21)14(18)9-12/h5-11,17-18H,2-4H2,1H3,(H,20,21)
InChIKeyHPNWCUFVPULAMQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.02
Rot. Bonds4

About 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid

2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid (PubChem CID 171146634) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid
PubChem CID171146634
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid
SMILESCC1CCCC(C=CNc2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C16H19NO4/c1-10-3-2-4-11(15(10)19)7-8-17-12-5-6-13(16(20)21)14(18)9-12/h5-11,17-18H,2-4H2,1H3,(H,20,21)
InChIKeyHPNWCUFVPULAMQ-UHFFFAOYSA-N
XLogP3.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid (CID 171146634) is 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid is CC1CCCC(C=CNc2ccc(C(=O)O)c(O)c2)C1=O.
What is the InChIKey of 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid?
The InChIKey is HPNWCUFVPULAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-3-2-4-11(15(10)19)7-8-17-12-5-6-13(16(20)21)14(18)9-12/h5-11,17-18H,2-4H2,1H3,(H,20,21).
What are the key properties of 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid?
2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-(3-methyl-2-oxocyclohexyl)ethenylamino]benzoic acid is sourced from PubChem (CID 171146634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).