2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid

C10H5Cl2NO2 — CID 22345

IUPAC2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C10H5Cl2NO2/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15)
InChIKeyKVTSTCHYBUYVBA-UHFFFAOYSA-N
MW242.06 g/mol
LogP2.98
Rot. Bonds2

About 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid

2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid (PubChem CID 22345) has the molecular formula C10H5Cl2NO2 and a molecular weight of 242.06 g/mol. Its IUPAC name is 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid
PubChem CID22345
Molecular FormulaC10H5Cl2NO2
Molecular Weight242.06 g/mol
Exact Mass240.97
IUPAC Name2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C10H5Cl2NO2/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15)
InChIKeyKVTSTCHYBUYVBA-UHFFFAOYSA-N
XLogP2.98
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dichlorocinnamic acid, (E)-
CID 688026
(2E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
CID 2363776
2,6-Dichlorocinnamic acid
CID 731762
Cinnamic acid, 2,4-dichloro-alpha-cyano-
CID 5715261
2,4-Dichlorocinnamic acid
CID 14546
4-Chloro-alpha-cyanocinnamic acid
CID 220154
3-(4-Chlorophenyl)-2-methylprop-2-enoic acid
CID 235114
(2E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid
CID 5790535
2-Propenoic acid, 3-(4-chlorophenyl)-2-cyano-
CID 1550332
Ethyl 2-cyano-3-(2,4-dichlorophenyl)acrylate
CID 768575
2-Chloro-alpha-methylcinnamic acid
CID 6164379
2-cyano-3-(3,4-dichlorophenyl)prop-2-enoic Acid
CID 5925036

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid (CID 22345) is 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid is N#CC(=Cc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid?
The InChIKey is KVTSTCHYBUYVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NO2/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15).
What are the key properties of 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid?
2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid has a molecular weight of 242.06 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 22345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).