cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

C9H9NO4 — CID 68933825

IUPACcis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)/C(C#N)=C/[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C9H9NO4/c1-14-9(13)6(4-10)2-5-3-7(5)8(11)12/h2,5,7H,3H2,1H3,(H,11,12)/b6-2+/t5-,7-/m1/s1
InChIKeyLTMRQANESYDVCM-BADRETBOSA-N
MW195.17 g/mol
LogP0.33
Rot. Bonds3

About cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 68933825) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID68933825
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namecis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)/C(C#N)=C/[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C9H9NO4/c1-14-9(13)6(4-10)2-5-3-7(5)8(11)12/h2,5,7H,3H2,1H3,(H,11,12)/b6-2+/t5-,7-/m1/s1
InChIKeyLTMRQANESYDVCM-BADRETBOSA-N
XLogP0.33
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 68933825) is cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is COC(=O)/C(C#N)=C/[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is LTMRQANESYDVCM-BADRETBOSA-N. The full InChI is InChI=1S/C9H9NO4/c1-14-9(13)6(4-10)2-5-3-7(5)8(11)12/h2,5,7H,3H2,1H3,(H,11,12)/b6-2+/t5-,7-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 195.17 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68933825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).