2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid

C14H14N2O3 — CID 135636624

IUPAC2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H14N2O3/c1-14(2)9(10(14)13(18)19)11-15-8-6-4-3-5-7(8)12(17)16-11/h3-6,9-10H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyFXLQOQOGOJBESS-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.75
Rot. Bonds2

About 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 135636624) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid
PubChem CID135636624
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H14N2O3/c1-14(2)9(10(14)13(18)19)11-15-8-6-4-3-5-7(8)12(17)16-11/h3-6,9-10H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyFXLQOQOGOJBESS-UHFFFAOYSA-N
XLogP1.75
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[(3S,5R)-5-hydroxypiperidin-3-yl]-3H-quinazolin-4-one
CID 137230518
3-(1-tert-butylbenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836668
ethyl 5-methyl-2-(4-oxo-3H-quinazolin-2-yl)-2,3-dihydrofuran-4-carboxylate
CID 136903474
N-tert-butyl-2-(4-oxo-3H-quinazolin-2-yl)cyclohexane-1-carboxamide
CID 135539284
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209357
trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide
CID 135907141
2-[2-(3,4-dimethylphenyl)cyclopropyl]-3H-quinazolin-4-one
CID 136503291
2-(4-methylmorpholin-2-yl)-3H-quinazolin-4-one
CID 137099765
2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]-3H-quinazolin-4-one
CID 137262145
N-methyl-2-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135951735

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid (CID 135636624) is 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is FXLQOQOGOJBESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-14(2)9(10(14)13(18)19)11-15-8-6-4-3-5-7(8)12(17)16-11/h3-6,9-10H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-oxo-3H-quinazolin-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 135636624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).