5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene

C12H15NO3 — CID 177120895

IUPAC5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene
SMILES[C-]#[N+]c1c(OC)cc(COCC)cc1OC
InChIInChI=1S/C12H15NO3/c1-5-16-8-9-6-10(14-3)12(13-2)11(7-9)15-4/h6-7H,5,8H2,1,3-4H3
InChIKeyXNIAIRRZAPYHCU-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.79
Rot. Bonds5

About 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene

5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene (PubChem CID 177120895) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene.

Molecular Properties

Compound Name5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene
PubChem CID177120895
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene
SMILES[C-]#[N+]c1c(OC)cc(COCC)cc1OC
InChIInChI=1S/C12H15NO3/c1-5-16-8-9-6-10(14-3)12(13-2)11(7-9)15-4/h6-7H,5,8H2,1,3-4H3
InChIKeyXNIAIRRZAPYHCU-UHFFFAOYSA-N
XLogP2.79
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(ethoxymethyl)-2,6-dimethoxyphenyl]boronic acid
CID 10236170
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
4-(ethoxymethoxymethyl)-2-methoxyphenol
CID 46944567
(3,4,5-trimethoxyphenyl)methoxymethanol
CID 167081635
2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene
CID 4269004
5-(hexoxymethyl)-1,2,3-trimethoxybenzene
CID 54336542
2-(ethoxymethyl)-1,4-dimethoxybenzene
CID 12068886
(2S,3S)-1,4-bis[(3,4,5-trimethoxyphenyl)methoxy]butane-2,3-diol
CID 175639700
4-bromo-1-(ethoxymethyl)-2-methoxybenzene
CID 117219856
3-[3-amino-4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoic acid
CID 146217527
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol
CID 22599015

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene?
The IUPAC name of 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene (CID 177120895) is 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene.
What is the SMILES notation for 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene?
The canonical SMILES for 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene is [C-]#[N+]c1c(OC)cc(COCC)cc1OC.
What is the InChIKey of 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene?
The InChIKey is XNIAIRRZAPYHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-5-16-8-9-6-10(14-3)12(13-2)11(7-9)15-4/h6-7H,5,8H2,1,3-4H3.
What are the key properties of 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene?
5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene has a molecular weight of 221.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene is sourced from PubChem (CID 177120895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).