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

C17H17NO6S — CID 44587409

IUPAC2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
SMILESCC(COC(=O)C(C)c1ccc(C(=O)c2cccs2)cc1)O[N+](=O)[O-]
InChIInChI=1S/C17H17NO6S/c1-11(24-18(21)22)10-23-17(20)12(2)13-5-7-14(8-6-13)16(19)15-4-3-9-25-15/h3-9,11-12H,10H2,1-2H3
InChIKeySNGYIJXVPYURDI-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.22
Rot. Bonds8

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

2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate (PubChem CID 44587409) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate.

Molecular Properties

Compound Name2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
PubChem CID44587409
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate
SMILESCC(COC(=O)C(C)c1ccc(C(=O)c2cccs2)cc1)O[N+](=O)[O-]
InChIInChI=1S/C17H17NO6S/c1-11(24-18(21)22)10-23-17(20)12(2)13-5-7-14(8-6-13)16(19)15-4-3-9-25-15/h3-9,11-12H,10H2,1-2H3
InChIKeySNGYIJXVPYURDI-UHFFFAOYSA-N
XLogP3.22
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The IUPAC name of 2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate (CID 44587409) is 2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate.
What is the SMILES notation for 2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The canonical SMILES for 2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate is CC(COC(=O)C(C)c1ccc(C(=O)c2cccs2)cc1)O[N+](=O)[O-].
What is the InChIKey of 2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
The InChIKey is SNGYIJXVPYURDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-11(24-18(21)22)10-23-17(20)12(2)13-5-7-14(8-6-13)16(19)15-4-3-9-25-15/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate?
2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate has a molecular weight of 363.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxypropyl 2-[4-(thiophene-2-carbonyl)phenyl]propanoate is sourced from PubChem (CID 44587409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).