2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid

C5H3Cl2NO2 — CID 14318178

IUPAC2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CC1(Cl)Cl
InChIInChI=1S/C5H3Cl2NO2/c6-5(7)1-4(5,2-8)3(9)10/h1H2,(H,9,10)
InChIKeyKGFWTVSEDYBRFG-UHFFFAOYSA-N
MW179.99 g/mol
LogP1.16
Rot. Bonds1

About 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid

2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid (PubChem CID 14318178) has the molecular formula C5H3Cl2NO2 and a molecular weight of 179.99 g/mol. Its IUPAC name is 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid
PubChem CID14318178
Molecular FormulaC5H3Cl2NO2
Molecular Weight179.99 g/mol
Exact Mass178.95
IUPAC Name2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid
SMILESN#CC1(C(=O)O)CC1(Cl)Cl
InChIInChI=1S/C5H3Cl2NO2/c6-5(7)1-4(5,2-8)3(9)10/h1H2,(H,9,10)
InChIKeyKGFWTVSEDYBRFG-UHFFFAOYSA-N
XLogP1.16
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.99
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-2,2-difluorocyclopropane-1-carboxylic acid
CID 45084701
1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 4179634
1-cyano-2,2-dipropylcyclopropane-1-carboxylic acid
CID 22182726
(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
CID 7003716
1-cyano-2,2-difluorocyclopropane-1-carboxamide
CID 45084271
(1R)-1,2,2-tricyanocyclopropane-1-carboxamide
CID 26412689
2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid
CID 18475326
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
1-cyanocyclopent-3-ene-1-carboxylic acid
CID 65353708
2-cyanospiro[3.6]decane-2-carboxylic acid
CID 65007970
4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane
CID 166099780
2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid
CID 91608194

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid (CID 14318178) is 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid is N#CC1(C(=O)O)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid?
The InChIKey is KGFWTVSEDYBRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl2NO2/c6-5(7)1-4(5,2-8)3(9)10/h1H2,(H,9,10).
What are the key properties of 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid?
2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid has a molecular weight of 179.99 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid is sourced from PubChem (CID 14318178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).