4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid

C15H17NO4 — CID 936432

IUPAC4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid
SMILESCC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)c(O)c2)C1
InChIInChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-12(14(19)20)13(18)6-9/h3-6,16,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyQWTVPNFWXLCSBL-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.78
Rot. Bonds3

About 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid

4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid (PubChem CID 936432) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid
PubChem CID936432
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid
SMILESCC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)c(O)c2)C1
InChIInChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-12(14(19)20)13(18)6-9/h3-6,16,18H,7-8H2,1-2H3,(H,19,20)
InChIKeyQWTVPNFWXLCSBL-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid (CID 936432) is 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid is CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)c(O)c2)C1.
What is the InChIKey of 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid?
The InChIKey is QWTVPNFWXLCSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-12(14(19)20)13(18)6-9/h3-6,16,18H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid?
4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic 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 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 936432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).