3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile

C14H15NO3 — CID 62830132

IUPAC3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)C2COCCO2)c1
InChIInChI=1S/C14H15NO3/c1-10-3-2-4-11(7-10)12(8-15)14(16)13-9-17-5-6-18-13/h2-4,7,12-13H,5-6,9H2,1H3
InChIKeyPYEWODWLTLMUNB-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.59
Rot. Bonds3

About 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile

3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile (PubChem CID 62830132) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
PubChem CID62830132
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)C2COCCO2)c1
InChIInChI=1S/C14H15NO3/c1-10-3-2-4-11(7-10)12(8-15)14(16)13-9-17-5-6-18-13/h2-4,7,12-13H,5-6,9H2,1H3
InChIKeyPYEWODWLTLMUNB-UHFFFAOYSA-N
XLogP1.59
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
2-(4-bromophenyl)-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
CID 62803661
3-(2-methyloxolan-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 79758981
2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
CID 62803836
5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
CID 62828902
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 82773124
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018
(2R)-N-[3-(3-methylanilino)-3-oxopropyl]-1,4-dioxane-2-carboxamide
CID 95200054
2-(1,4-dioxane-2-carbonyl)-4-methylpentanenitrile
CID 62805083
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile (CID 62830132) is 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile is Cc1cccc(C(C#N)C(=O)C2COCCO2)c1.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is PYEWODWLTLMUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-3-2-4-11(7-10)12(8-15)14(16)13-9-17-5-6-18-13/h2-4,7,12-13H,5-6,9H2,1H3.
What are the key properties of 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile?
3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile has a molecular weight of 245.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 62830132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).