CID 175978727

C11H15NNaO4 — CID 175978727

IUPAC—
SMILESCCOC(=O)C1(C(=O)OCC)C=CC=CN1.[Na]
InChIInChI=1S/C11H15NO4.Na/c1-3-15-9(13)11(10(14)16-4-2)7-5-6-8-12-11;/h5-8,12H,3-4H2,1-2H3;
InChIKeyPSUKWZZIKVOXLX-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.14
Rot. Bonds4

About CID 175978727

CID 175978727 (PubChem CID 175978727) has the molecular formula C11H15NNaO4 and a molecular weight of 248.23 g/mol.

Molecular Properties

Compound NameCID 175978727
PubChem CID175978727
Molecular FormulaC11H15NNaO4
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name—
SMILESCCOC(=O)C1(C(=O)OCC)C=CC=CN1.[Na]
InChIInChI=1S/C11H15NO4.Na/c1-3-15-9(13)11(10(14)16-4-2)7-5-6-8-12-11;/h5-8,12H,3-4H2,1-2H3;
InChIKeyPSUKWZZIKVOXLX-UHFFFAOYSA-N
XLogP0.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-1H-pyridine-2-carboxylate
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ethyl 5-methyl-2H-1,2-oxazole-5-carboxylate
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diethyl cyclobut-2-ene-1,1-dicarboxylate
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ethyl 2,5-dichloro-1H-pyridine-2-carboxylate
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ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate
CID 142790900
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
CID 121001949
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847
ethyl carbamate
CID 158786750
diethyl (2R)-3-acetyl-2-(4-methylphenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
CID 141275291

Frequently Asked Questions

What is the IUPAC name of CID 175978727?
The IUPAC name of CID 175978727 (CID 175978727) is not available.
What is the SMILES notation for CID 175978727?
The canonical SMILES for CID 175978727 is CCOC(=O)C1(C(=O)OCC)C=CC=CN1.[Na].
What is the InChIKey of CID 175978727?
The InChIKey is PSUKWZZIKVOXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4.Na/c1-3-15-9(13)11(10(14)16-4-2)7-5-6-8-12-11;/h5-8,12H,3-4H2,1-2H3;.
What are the key properties of CID 175978727?
CID 175978727 has a molecular weight of 248.23 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175978727 is sourced from PubChem (CID 175978727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).