1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid

C11H10Cl2O2 — CID 174953913

IUPAC1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid
SMILESC=CC(=O)O.C=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C8H6Cl2.C3H4O2/c1-2-6-4-3-5-7(9)8(6)10;1-2-3(4)5/h2-5H,1H2;2H,1H2,(H,4,5)
InChIKeyYKXCOFLFPQWBMO-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.89
Rot. Bonds2

About 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid

1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid (PubChem CID 174953913) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid.

Molecular Properties

Compound Name1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid
PubChem CID174953913
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid
SMILESC=CC(=O)O.C=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C8H6Cl2.C3H4O2/c1-2-6-4-3-5-7(9)8(6)10;1-2-3(4)5/h2-5H,1H2;2H,1H2,(H,4,5)
InChIKeyYKXCOFLFPQWBMO-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
2-chloro-3-ethenylphenol
CID 22627876
(2,3-dichlorophenyl)methylidenecarbamic acid
CID 68646175
2,3-dichlorobenzaldehyde;methanol
CID 162040206
1-chloro-2-ethenylbenzene;nitrous acid
CID 174491122
1-chloro-2-ethenylbenzene;methyl prop-2-enoate
CID 174899210
1-(2-ethenylphenyl)ethanone;prop-2-enoic acid
CID 175101646
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719
(Z)-3-(2,3-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 2361301
1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one
CID 141017477
(E)-4-(2,3-dichlorophenyl)-3-methylbut-3-en-2-ol
CID 103091079
2-chloro-1-ethenyl-3-propan-2-ylbenzene
CID 118269122

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid?
The IUPAC name of 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid (CID 174953913) is 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid.
What is the SMILES notation for 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid?
The canonical SMILES for 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid is C=CC(=O)O.C=Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid?
The InChIKey is YKXCOFLFPQWBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2.C3H4O2/c1-2-6-4-3-5-7(9)8(6)10;1-2-3(4)5/h2-5H,1H2;2H,1H2,(H,4,5).
What are the key properties of 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid?
1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid has a molecular weight of 245.10 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-ethenylbenzene;prop-2-enoic acid is sourced from PubChem (CID 174953913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).