(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile

C12H13NO3 — CID 34957180

IUPAC(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)[C@@H](C)C#N)cc1OC
InChIInChI=1S/C12H13NO3/c1-8(7-13)12(14)9-4-5-10(15-2)11(6-9)16-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeyWFGOEPGQMAGOCW-QMMMGPOBSA-N
MW219.24 g/mol
LogP2.05
Rot. Bonds4

About (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile

(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile (PubChem CID 34957180) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
PubChem CID34957180
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)[C@@H](C)C#N)cc1OC
InChIInChI=1S/C12H13NO3/c1-8(7-13)12(14)9-4-5-10(15-2)11(6-9)16-3/h4-6,8H,1-3H3/t8-/m0/s1
InChIKeyWFGOEPGQMAGOCW-QMMMGPOBSA-N
XLogP2.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoro-3-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 81284109
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
propan-2-yl (E)-2-cyano-3-(3,4-dimethoxyphenyl)but-2-enoate
CID 840757
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
1-cyanoethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 18206879

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile (CID 34957180) is (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile is COc1ccc(C(=O)[C@@H](C)C#N)cc1OC.
What is the InChIKey of (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile?
The InChIKey is WFGOEPGQMAGOCW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(7-13)12(14)9-4-5-10(15-2)11(6-9)16-3/h4-6,8H,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile?
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile has a molecular weight of 219.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 34957180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).