2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate

C15H16NO4- — CID 54712594

IUPAC2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate
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)/p-1
InChIKeyQWTVPNFWXLCSBL-UHFFFAOYSA-M
MW274.30 g/mol
LogP2.14
Rot. Bonds3

About 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate

2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate (PubChem CID 54712594) has the molecular formula C15H16NO4- and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate.

Molecular Properties

Compound Name2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate
PubChem CID54712594
Molecular FormulaC15H16NO4-
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate
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)/p-1
InChIKeyQWTVPNFWXLCSBL-UHFFFAOYSA-M
XLogP2.14
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 895503
bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547
dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate
CID 4100244
4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-N,N-diethylbenzamide
CID 17383278
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
2-carboxy-5-methylphenolate
CID 54675829
5,5-dimethyl-3-(1,2,4-triazol-4-ylamino)cyclohex-2-en-1-one
CID 4047168
calcium bis(5-benzamido-2-carboxyphenolate)
CID 54676902
1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea
CID 3391995
2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate
CID 54691364
5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
CID 54725188
3-[[4,5-difluoro-3-(1-phenylethenyl)-2-pyridinyl]amino]-5,5-dimethylcyclohex-2-en-1-one
CID 176568878

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate?
The IUPAC name of 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate (CID 54712594) is 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate.
What is the SMILES notation for 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate?
The canonical SMILES for 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate is CC1(C)CC(=O)C=C(Nc2ccc(C(=O)O)c([O-])c2)C1.
What is the InChIKey of 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate?
The InChIKey is QWTVPNFWXLCSBL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate?
2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate has a molecular weight of 274.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate is sourced from PubChem (CID 54712594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).