2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile

C13H13NO3 — CID 77024226

IUPAC2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
SMILESCOc1cc(C=CC(C)=O)ccc1OCC#N
InChIInChI=1S/C13H13NO3/c1-10(15)3-4-11-5-6-12(17-8-7-14)13(9-11)16-2/h3-6,9H,8H2,1-2H3
InChIKeyPTNQMJHHRXUYBD-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.20
Rot. Bonds5

About 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile

2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile (PubChem CID 77024226) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
PubChem CID77024226
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
SMILESCOc1cc(C=CC(C)=O)ccc1OCC#N
InChIInChI=1S/C13H13NO3/c1-10(15)3-4-11-5-6-12(17-8-7-14)13(9-11)16-2/h3-6,9H,8H2,1-2H3
InChIKeyPTNQMJHHRXUYBD-UHFFFAOYSA-N
XLogP2.20
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
2-[2-methoxy-4-[(E)-3-(1-methylcyclopropyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 8827378
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480698
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile (CID 77024226) is 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile is COc1cc(C=CC(C)=O)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile?
The InChIKey is PTNQMJHHRXUYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-10(15)3-4-11-5-6-12(17-8-7-14)13(9-11)16-2/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile?
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile has a molecular weight of 231.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile is sourced from PubChem (CID 77024226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).