3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride

C11H7ClO — CID 131737169

IUPAC3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride
SMILESO=C(Cl)C=CC1=c2ccccc2=C1
InChIInChI=1S/C11H7ClO/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)9/h1-7H
InChIKeyVIRJKNQCASAXJU-UHFFFAOYSA-N
MW190.63 g/mol
LogP0.95
Rot. Bonds2

About 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride

3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride (PubChem CID 131737169) has the molecular formula C11H7ClO and a molecular weight of 190.63 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride
PubChem CID131737169
Molecular FormulaC11H7ClO
Molecular Weight190.63 g/mol
Exact Mass190.02
IUPAC Name3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride
SMILESO=C(Cl)C=CC1=c2ccccc2=C1
InChIInChI=1S/C11H7ClO/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)9/h1-7H
InChIKeyVIRJKNQCASAXJU-UHFFFAOYSA-N
XLogP0.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-[2-(2-hydroxyphenyl)phenyl]prop-2-enoyl chloride
CID 142709979
2-[(E)-3-chloro-3-oxoprop-1-enyl]benzoyl chloride
CID 131850144
(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
CID 11424232
3-[2-(dimethylamino)phenyl]prop-2-enoyl chloride
CID 57361561
3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
3-(2-thiophen-2-ylphenyl)prop-2-enoyl chloride
CID 141308335
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
4,5-dihydro-1,3-oxazole;3-phenylprop-2-enoyl chloride
CID 162136563
(E)-3-phenylmethoxyprop-2-enoyl chloride
CID 638415
4,5-diphenylpenta-2,4-dienoyl chloride
CID 54542291
(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
CID 88613948

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride (CID 131737169) is 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride is O=C(Cl)C=CC1=c2ccccc2=C1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride?
The InChIKey is VIRJKNQCASAXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)9/h1-7H.
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride?
3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride has a molecular weight of 190.63 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)prop-2-enoyl chloride is sourced from PubChem (CID 131737169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).