propan-2-yl 1,4-dioxonaphthalene-2-carboxylate

C14H12O4 — CID 134936280

IUPACpropan-2-yl 1,4-dioxonaphthalene-2-carboxylate
SMILESCC(C)OC(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O4/c1-8(2)18-14(17)11-7-12(15)9-5-3-4-6-10(9)13(11)16/h3-8H,1-2H3
InChIKeyGZVCCPPIEBICIH-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.94
Rot. Bonds2

About propan-2-yl 1,4-dioxonaphthalene-2-carboxylate

propan-2-yl 1,4-dioxonaphthalene-2-carboxylate (PubChem CID 134936280) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is propan-2-yl 1,4-dioxonaphthalene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,4-dioxonaphthalene-2-carboxylate
PubChem CID134936280
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namepropan-2-yl 1,4-dioxonaphthalene-2-carboxylate
SMILESCC(C)OC(=O)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O4/c1-8(2)18-14(17)11-7-12(15)9-5-3-4-6-10(9)13(11)16/h3-8H,1-2H3
InChIKeyGZVCCPPIEBICIH-UHFFFAOYSA-N
XLogP1.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-oxoindene-1-carboxylate
CID 175075744
methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 134132093
[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
CID 10518794
(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
CID 98207655
propan-2-yl 4-(2-methylphenyl)benzoate
CID 139781479
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
propan-2-yl 4-(2-aminophenyl)benzoate
CID 2756356
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
2-(dimethoxymethyl)naphthalene-1,4-dione
CID 139943510

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,4-dioxonaphthalene-2-carboxylate?
The IUPAC name of propan-2-yl 1,4-dioxonaphthalene-2-carboxylate (CID 134936280) is propan-2-yl 1,4-dioxonaphthalene-2-carboxylate.
What is the SMILES notation for propan-2-yl 1,4-dioxonaphthalene-2-carboxylate?
The canonical SMILES for propan-2-yl 1,4-dioxonaphthalene-2-carboxylate is CC(C)OC(=O)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of propan-2-yl 1,4-dioxonaphthalene-2-carboxylate?
The InChIKey is GZVCCPPIEBICIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-8(2)18-14(17)11-7-12(15)9-5-3-4-6-10(9)13(11)16/h3-8H,1-2H3.
What are the key properties of propan-2-yl 1,4-dioxonaphthalene-2-carboxylate?
propan-2-yl 1,4-dioxonaphthalene-2-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,4-dioxonaphthalene-2-carboxylate is sourced from PubChem (CID 134936280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).