sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide

C12H11FNNaO3 — CID 145260583

IUPACsodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide
SMILESCOC(=O)C1(C(=O)[N-]c2ccc(F)cc2)CC1.[Na+]
InChIInChI=1S/C12H12FNO3.Na/c1-17-11(16)12(6-7-12)10(15)14-9-4-2-8(13)3-5-9;/h2-5H,6-7H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyPAUXADQIPWZDTQ-UHFFFAOYSA-M
MW259.21 g/mol
LogP-0.69
Rot. Bonds3

About sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide

sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide (PubChem CID 145260583) has the molecular formula C12H11FNNaO3 and a molecular weight of 259.21 g/mol. Its IUPAC name is sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide.

Molecular Properties

Compound Namesodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide
PubChem CID145260583
Molecular FormulaC12H11FNNaO3
Molecular Weight259.21 g/mol
Exact Mass259.06
IUPAC Namesodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide
SMILESCOC(=O)C1(C(=O)[N-]c2ccc(F)cc2)CC1.[Na+]
InChIInChI=1S/C12H12FNO3.Na/c1-17-11(16)12(6-7-12)10(15)14-9-4-2-8(13)3-5-9;/h2-5H,6-7H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyPAUXADQIPWZDTQ-UHFFFAOYSA-M
XLogP-0.69
TPSA57.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide?
The IUPAC name of sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide (CID 145260583) is sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide.
What is the SMILES notation for sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide?
The canonical SMILES for sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide is COC(=O)C1(C(=O)[N-]c2ccc(F)cc2)CC1.[Na+].
What is the InChIKey of sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide?
The InChIKey is PAUXADQIPWZDTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12FNO3.Na/c1-17-11(16)12(6-7-12)10(15)14-9-4-2-8(13)3-5-9;/h2-5H,6-7H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide?
sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide has a molecular weight of 259.21 g/mol, XLogP of -0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide is sourced from PubChem (CID 145260583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).