4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile

C12H11NO3 — CID 73449993

IUPAC4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile
SMILESCOCOc1ccc(C#N)cc1C=CC=O
InChIInChI=1S/C12H11NO3/c1-15-9-16-12-5-4-10(8-13)7-11(12)3-2-6-14/h2-7H,9H2,1H3
InChIKeyVCZWLOALKXCRCH-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.75
Rot. Bonds5

About 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile

4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile (PubChem CID 73449993) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile.

Molecular Properties

Compound Name4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile
PubChem CID73449993
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile
SMILESCOCOc1ccc(C#N)cc1C=CC=O
InChIInChI=1S/C12H11NO3/c1-15-9-16-12-5-4-10(8-13)7-11(12)3-2-6-14/h2-7H,9H2,1H3
InChIKeyVCZWLOALKXCRCH-UHFFFAOYSA-N
XLogP1.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile?
The IUPAC name of 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile (CID 73449993) is 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile.
What is the SMILES notation for 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile?
The canonical SMILES for 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile is COCOc1ccc(C#N)cc1C=CC=O.
What is the InChIKey of 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile?
The InChIKey is VCZWLOALKXCRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-15-9-16-12-5-4-10(8-13)7-11(12)3-2-6-14/h2-7H,9H2,1H3.
What are the key properties of 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile?
4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile has a molecular weight of 217.22 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxy)-3-(3-oxoprop-1-enyl)benzonitrile is sourced from PubChem (CID 73449993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).