3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid

C16H16N2O3 — CID 19794109

IUPAC3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid
SMILESCC1(C)CC(=O)c2ccccc2C1n1cncc1C(=O)O
InChIInChI=1S/C16H16N2O3/c1-16(2)7-13(19)10-5-3-4-6-11(10)14(16)18-9-17-8-12(18)15(20)21/h3-6,8-9,14H,7H2,1-2H3,(H,20,21)
InChIKeyYRPZXDYJVMWEQU-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.78
Rot. Bonds2

About 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid

3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid (PubChem CID 19794109) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid
PubChem CID19794109
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid
SMILESCC1(C)CC(=O)c2ccccc2C1n1cncc1C(=O)O
InChIInChI=1S/C16H16N2O3/c1-16(2)7-13(19)10-5-3-4-6-11(10)14(16)18-9-17-8-12(18)15(20)21/h3-6,8-9,14H,7H2,1-2H3,(H,20,21)
InChIKeyYRPZXDYJVMWEQU-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid?
The IUPAC name of 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid (CID 19794109) is 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid is CC1(C)CC(=O)c2ccccc2C1n1cncc1C(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid?
The InChIKey is YRPZXDYJVMWEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-16(2)7-13(19)10-5-3-4-6-11(10)14(16)18-9-17-8-12(18)15(20)21/h3-6,8-9,14H,7H2,1-2H3,(H,20,21).
What are the key properties of 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid?
3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 19794109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).