2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate

C16H15NO6S — CID 44587408

IUPAC2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
SMILESCC(C(=O)OCCO[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1
InChIInChI=1S/C16H15NO6S/c1-11(16(19)22-8-9-23-17(20)21)12-4-6-13(7-5-12)15(18)14-3-2-10-24-14/h2-7,10-11H,8-9H2,1H3
InChIKeyXVFQMXWWGPLDRE-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.83
Rot. Bonds8

About 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate

2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate (PubChem CID 44587408) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate.

Molecular Properties

Compound Name2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
PubChem CID44587408
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
SMILESCC(C(=O)OCCO[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1
InChIInChI=1S/C16H15NO6S/c1-11(16(19)22-8-9-23-17(20)21)12-4-6-13(7-5-12)15(18)14-3-2-10-24-14/h2-7,10-11H,8-9H2,1H3
InChIKeyXVFQMXWWGPLDRE-UHFFFAOYSA-N
XLogP2.83
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The IUPAC name of 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate (CID 44587408) is 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate.
What is the SMILES notation for 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The canonical SMILES for 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate is CC(C(=O)OCCO[N+](=O)[O-])c1ccc(C(=O)c2cccs2)cc1.
What is the InChIKey of 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The InChIKey is XVFQMXWWGPLDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-11(16(19)22-8-9-23-17(20)21)12-4-6-13(7-5-12)15(18)14-3-2-10-24-14/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate has a molecular weight of 349.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate is sourced from PubChem (CID 44587408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).