prop-2-enoyl chloride;1,2,3-trimethoxybenzene

C12H15ClO4 — CID 175437840

IUPACprop-2-enoyl chloride;1,2,3-trimethoxybenzene
SMILESC=CC(=O)Cl.COc1cccc(OC)c1OC
InChIInChI=1S/C9H12O3.C3H3ClO/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3(4)5/h4-6H,1-3H3;2H,1H2
InChIKeyXVPBSXJWYZWBGI-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.65
Rot. Bonds4

About prop-2-enoyl chloride;1,2,3-trimethoxybenzene

prop-2-enoyl chloride;1,2,3-trimethoxybenzene (PubChem CID 175437840) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is prop-2-enoyl chloride;1,2,3-trimethoxybenzene.

Molecular Properties

Compound Nameprop-2-enoyl chloride;1,2,3-trimethoxybenzene
PubChem CID175437840
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Nameprop-2-enoyl chloride;1,2,3-trimethoxybenzene
SMILESC=CC(=O)Cl.COc1cccc(OC)c1OC
InChIInChI=1S/C9H12O3.C3H3ClO/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3(4)5/h4-6H,1-3H3;2H,1H2
InChIKeyXVPBSXJWYZWBGI-UHFFFAOYSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
2-(2,3-dimethoxyphenoxy)propanoyl chloride
CID 82041771
(2,3-dimethoxyphenyl) methyl carbonate
CID 19833381
[2-methoxy-6-[(2-methylpropan-2-yl)oxy]phenyl] prop-2-enoate
CID 166044944
propanal;1,2,3-trimethoxybenzene
CID 174975216
2-ethenoxy-1,3-dimethoxybenzene
CID 66367387
1-(2,3-dimethoxyphenyl)-2-hydroxy-2-phenylethanone;prop-2-enoic acid
CID 70348644
phenol;1,2,3-trimethoxybenzene
CID 174871155
3-(2,3-dimethoxyphenyl)oxirane-2-carboxylic acid
CID 4076414
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831
1-(2-fluoro-3-methoxyphenyl)prop-2-en-1-one
CID 103453675

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl chloride;1,2,3-trimethoxybenzene?
The IUPAC name of prop-2-enoyl chloride;1,2,3-trimethoxybenzene (CID 175437840) is prop-2-enoyl chloride;1,2,3-trimethoxybenzene.
What is the SMILES notation for prop-2-enoyl chloride;1,2,3-trimethoxybenzene?
The canonical SMILES for prop-2-enoyl chloride;1,2,3-trimethoxybenzene is C=CC(=O)Cl.COc1cccc(OC)c1OC.
What is the InChIKey of prop-2-enoyl chloride;1,2,3-trimethoxybenzene?
The InChIKey is XVPBSXJWYZWBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C3H3ClO/c1-10-7-5-4-6-8(11-2)9(7)12-3;1-2-3(4)5/h4-6H,1-3H3;2H,1H2.
What are the key properties of prop-2-enoyl chloride;1,2,3-trimethoxybenzene?
prop-2-enoyl chloride;1,2,3-trimethoxybenzene has a molecular weight of 258.70 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl chloride;1,2,3-trimethoxybenzene is sourced from PubChem (CID 175437840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).