cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene

C13H15NO5 — CID 69151996

IUPACcyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)OCC#N.COc1c2cc-2c(OC)c1OC
InChIInChI=1S/C9H10O3.C4H5NO2/c1-10-7-5-4-6(5)8(11-2)9(7)12-3;1-4(6)7-3-2-5/h4H,1-3H3;3H2,1H3
InChIKeyVZVUITCJGZNLLO-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.77
Rot. Bonds4

About cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene

cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 69151996) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Namecyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID69151996
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namecyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)OCC#N.COc1c2cc-2c(OC)c1OC
InChIInChI=1S/C9H10O3.C4H5NO2/c1-10-7-5-4-6(5)8(11-2)9(7)12-3;1-4(6)7-3-2-5/h4H,1-3H3;3H2,1H3
InChIKeyVZVUITCJGZNLLO-UHFFFAOYSA-N
XLogP1.77
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene
CID 175025217
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
bis(cyanomethyl) 2-(2-oxopropyl)propanedioate
CID 130219861
cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664719
3-(3,4,5-trimethoxyphenyl)prop-2-enyl acetate
CID 162966956
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
cyanomethyl hydrogen carbonate
CID 18508970
acetyl chloride;2,3-dimethoxybicyclo[2.2.0]hexa-1,3,5-triene
CID 87951546
3-[4-acetyloxy-3-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenyl]-5-methoxyphenyl]prop-2-enyl acetate
CID 163044614
cyanomethyl 4-acetamidobenzoate
CID 2397740
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
3-acetyl-5-hydroxy-2-methoxybenzonitrile
CID 171020326

Frequently Asked Questions

What is the IUPAC name of cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene (CID 69151996) is cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene is CC(=O)OCC#N.COc1c2cc-2c(OC)c1OC.
What is the InChIKey of cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is VZVUITCJGZNLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C4H5NO2/c1-10-7-5-4-6(5)8(11-2)9(7)12-3;1-4(6)7-3-2-5/h4H,1-3H3;3H2,1H3.
What are the key properties of cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 265.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 69151996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).