1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid

C13H13NO3 — CID 156546720

IUPAC1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3c(c2)CC/C3=N\O)CC1
InChIInChI=1S/C13H13NO3/c15-12(16)13(5-6-13)9-2-3-10-8(7-9)1-4-11(10)14-17/h2-3,7,17H,1,4-6H2,(H,15,16)/b14-11+
InChIKeyPQBPJGGNJXMOJO-SDNWHVSQSA-N
MW231.25 g/mol
LogP1.93
Rot. Bonds2

About 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid

1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 156546720) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid
PubChem CID156546720
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3c(c2)CC/C3=N\O)CC1
InChIInChI=1S/C13H13NO3/c15-12(16)13(5-6-13)9-2-3-10-8(7-9)1-4-11(10)14-17/h2-3,7,17H,1,4-6H2,(H,15,16)/b14-11+
InChIKeyPQBPJGGNJXMOJO-SDNWHVSQSA-N
XLogP1.93
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid (CID 156546720) is 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc3c(c2)CC/C3=N\O)CC1.
What is the InChIKey of 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is PQBPJGGNJXMOJO-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12(16)13(5-6-13)9-2-3-10-8(7-9)1-4-11(10)14-17/h2-3,7,17H,1,4-6H2,(H,15,16)/b14-11+.
What are the key properties of 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid?
1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156546720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).