N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide

C12H13NO3 — CID 57479930

IUPACN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide
SMILESO=CNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H13NO3/c14-9-13-12(10-4-2-1-3-5-10)11-8-15-6-7-16-11/h1-2,4,6-9,12H,3,5H2,(H,13,14)
InChIKeyLWYSOAUYPZSMQL-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.74
Rot. Bonds4

About N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide

N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide (PubChem CID 57479930) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide.

Molecular Properties

Compound NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide
PubChem CID57479930
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC NameN-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide
SMILESO=CNC(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H13NO3/c14-9-13-12(10-4-2-1-3-5-10)11-8-15-6-7-16-11/h1-2,4,6-9,12H,3,5H2,(H,13,14)
InChIKeyLWYSOAUYPZSMQL-UHFFFAOYSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide?
The IUPAC name of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide (CID 57479930) is N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide.
What is the SMILES notation for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide?
The canonical SMILES for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide is O=CNC(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide?
The InChIKey is LWYSOAUYPZSMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-9-13-12(10-4-2-1-3-5-10)11-8-15-6-7-16-11/h1-2,4,6-9,12H,3,5H2,(H,13,14).
What are the key properties of N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide?
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide has a molecular weight of 219.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]formamide is sourced from PubChem (CID 57479930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).