2-(3-nitrophenyl)oxolane-3-carboxylic acid

C11H11NO5 — CID 79368403

IUPAC2-(3-nitrophenyl)oxolane-3-carboxylic acid
SMILESO=C(O)C1CCOC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c13-11(14)9-4-5-17-10(9)7-2-1-3-8(6-7)12(15)16/h1-3,6,9-10H,4-5H2,(H,13,14)
InChIKeyPNRMEFZUCGRFDX-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.76
Rot. Bonds3

About 2-(3-nitrophenyl)oxolane-3-carboxylic acid

2-(3-nitrophenyl)oxolane-3-carboxylic acid (PubChem CID 79368403) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-(3-nitrophenyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)oxolane-3-carboxylic acid
PubChem CID79368403
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-(3-nitrophenyl)oxolane-3-carboxylic acid
SMILESO=C(O)C1CCOC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c13-11(14)9-4-5-17-10(9)7-2-1-3-8(6-7)12(15)16/h1-3,6,9-10H,4-5H2,(H,13,14)
InChIKeyPNRMEFZUCGRFDX-UHFFFAOYSA-N
XLogP1.76
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid
CID 79367934
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
(3R,4S)-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972023
[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
4-acetyl-5-(3-nitrophenyl)oxolan-2-one
CID 3068265
3-(3-nitrophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 174402699
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
cis-(1R,2S)-2-(3-nitrophenyl)cyclopropane-1-carbohydrazide
CID 139349738
(3-nitrophenyl)cycloheptane
CID 142001294
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)oxolane-3-carboxylic acid?
The IUPAC name of 2-(3-nitrophenyl)oxolane-3-carboxylic acid (CID 79368403) is 2-(3-nitrophenyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-(3-nitrophenyl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-(3-nitrophenyl)oxolane-3-carboxylic acid is O=C(O)C1CCOC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)oxolane-3-carboxylic acid?
The InChIKey is PNRMEFZUCGRFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-11(14)9-4-5-17-10(9)7-2-1-3-8(6-7)12(15)16/h1-3,6,9-10H,4-5H2,(H,13,14).
What are the key properties of 2-(3-nitrophenyl)oxolane-3-carboxylic acid?
2-(3-nitrophenyl)oxolane-3-carboxylic acid has a molecular weight of 237.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 79368403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).