3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile

C14H15NO4 — CID 116922287

IUPAC3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile
SMILESCOc1cc(C)c(C(=O)C2(C#N)COC2)cc1OC
InChIInChI=1S/C14H15NO4/c1-9-4-11(17-2)12(18-3)5-10(9)13(16)14(6-15)7-19-8-14/h4-5H,7-8H2,1-3H3
InChIKeyHRSJSDNFQUFRRU-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.74
Rot. Bonds4

About 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile

3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile (PubChem CID 116922287) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile
PubChem CID116922287
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile
SMILESCOc1cc(C)c(C(=O)C2(C#N)COC2)cc1OC
InChIInChI=1S/C14H15NO4/c1-9-4-11(17-2)12(18-3)5-10(9)13(16)14(6-15)7-19-8-14/h4-5H,7-8H2,1-3H3
InChIKeyHRSJSDNFQUFRRU-UHFFFAOYSA-N
XLogP1.74
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920860
3-(2,4-dimethoxy-6-methylbenzoyl)oxetane-3-carbonitrile
CID 116922317
3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile
CID 116922243
1-cyano-N-(4,5-dimethoxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 29240891
(1-aminocyclopropyl)-(4,5-dimethoxy-2-methylphenyl)methanone
CID 116924321
(4,5-dimethoxy-2-methylphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116921139
3-cyano-N-(5-ethyl-2-methoxyphenyl)oxetane-3-carboxamide
CID 115184564
N-(3-bromo-4-methoxyphenyl)-3-cyanooxetane-3-carboxamide
CID 115184554
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
3-cyano-N-(3-fluoro-4-methoxyphenyl)-N-methyloxetane-3-carboxamide
CID 115184634

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile?
The IUPAC name of 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile (CID 116922287) is 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile is COc1cc(C)c(C(=O)C2(C#N)COC2)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile?
The InChIKey is HRSJSDNFQUFRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-4-11(17-2)12(18-3)5-10(9)13(16)14(6-15)7-19-8-14/h4-5H,7-8H2,1-3H3.
What are the key properties of 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile?
3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile is sourced from PubChem (CID 116922287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).