2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid

C10H8Cl2N2O4 — CID 91608194

IUPAC2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)C(C#N)C(C#N)C1(C(=O)O)CC1(Cl)Cl
InChIInChI=1S/C10H8Cl2N2O4/c1-18-7(15)5(2-13)6(3-14)9(8(16)17)4-10(9,11)12/h5-6H,4H2,1H3,(H,16,17)
InChIKeyCQBIZKIBBHPRDD-UHFFFAOYSA-N
MW291.09 g/mol
LogP1.09
Rot. Bonds4

About 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid

2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid (PubChem CID 91608194) has the molecular formula C10H8Cl2N2O4 and a molecular weight of 291.09 g/mol. Its IUPAC name is 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid
PubChem CID91608194
Molecular FormulaC10H8Cl2N2O4
Molecular Weight291.09 g/mol
Exact Mass289.99
IUPAC Name2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)C(C#N)C(C#N)C1(C(=O)O)CC1(Cl)Cl
InChIInChI=1S/C10H8Cl2N2O4/c1-18-7(15)5(2-13)6(3-14)9(8(16)17)4-10(9,11)12/h5-6H,4H2,1H3,(H,16,17)
InChIKeyCQBIZKIBBHPRDD-UHFFFAOYSA-N
XLogP1.09
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-2-(2,2-dichloro-1-methylcyclopropyl)acetic acid
CID 18475326
methyl 2,2-dicyanoacetate
CID 10931428
methyl 2-cyano-3-propan-2-ylhexanoate
CID 54152185
2,2-dichloro-1-cyanocyclopropane-1-carboxylic acid
CID 14318178
methyl 2-amino-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetate
CID 122237354
3,3-dichloro-2-cyanopropanamide
CID 175353061
1-O-tert-butyl 1-O,3-O-dimethyl 2-amino-3-cyano-1-methylpropane-1,1,3-tricarboxylate
CID 174507153
dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
CID 101233879
methyl 2-cyano-3-methoxypropanoate
CID 88578090
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621478
(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
CID 7003716
methyl 2-chloropropanoate;stannane
CID 173428193

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid (CID 91608194) is 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid is COC(=O)C(C#N)C(C#N)C1(C(=O)O)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid?
The InChIKey is CQBIZKIBBHPRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O4/c1-18-7(15)5(2-13)6(3-14)9(8(16)17)4-10(9,11)12/h5-6H,4H2,1H3,(H,16,17).
What are the key properties of 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid?
2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid has a molecular weight of 291.09 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(1,2-dicyano-3-methoxy-3-oxopropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 91608194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).