1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile

C14H15NO3 — CID 116920860

IUPAC1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
SMILESCOc1cc(C)c(C(=O)C2(C#N)CC2)cc1OC
InChIInChI=1S/C14H15NO3/c1-9-6-11(17-2)12(18-3)7-10(9)13(16)14(8-15)4-5-14/h6-7H,4-5H2,1-3H3
InChIKeyIEAGNEKYYKKJPS-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.50
Rot. Bonds4

About 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile

1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile (PubChem CID 116920860) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
PubChem CID116920860
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
SMILESCOc1cc(C)c(C(=O)C2(C#N)CC2)cc1OC
InChIInChI=1S/C14H15NO3/c1-9-6-11(17-2)12(18-3)7-10(9)13(16)14(8-15)4-5-14/h6-7H,4-5H2,1-3H3
InChIKeyIEAGNEKYYKKJPS-UHFFFAOYSA-N
XLogP2.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5-dimethoxy-2-methylbenzoyl)oxetane-3-carbonitrile
CID 116922287
(1-aminocyclopropyl)-(4,5-dimethoxy-2-methylphenyl)methanone
CID 116924321
1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920867
1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920810
(4,5-dimethoxy-2-methylphenyl)-[1-(hydroxymethyl)cyclopropyl]methanone
CID 116921139
1-cyano-N-(4,5-dimethoxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 29240891
1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921529
1-(2-methoxy-4,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921550
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 80599311
1-(4-fluoro-3-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920794
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
(1-methoxycyclopentyl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 104610261

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile (CID 116920860) is 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile is COc1cc(C)c(C(=O)C2(C#N)CC2)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile?
The InChIKey is IEAGNEKYYKKJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-6-11(17-2)12(18-3)7-10(9)13(16)14(8-15)4-5-14/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile?
1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116920860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).