3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid

C12H13NO5 — CID 62740778

IUPAC3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCOC1
InChIInChI=1S/C12H13NO5/c14-11(15)12(4-5-18-8-12)7-9-2-1-3-10(6-9)13(16)17/h1-3,6H,4-5,7-8H2,(H,14,15)
InChIKeyVLUWKZSLNSHRFX-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.63
Rot. Bonds4

About 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid

3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid (PubChem CID 62740778) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
PubChem CID62740778
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCOC1
InChIInChI=1S/C12H13NO5/c14-11(15)12(4-5-18-8-12)7-9-2-1-3-10(6-9)13(16)17/h1-3,6H,4-5,7-8H2,(H,14,15)
InChIKeyVLUWKZSLNSHRFX-UHFFFAOYSA-N
XLogP1.63
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.63
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

3-[(3-nitrophenyl)methyl]oxan-3-amine
CID 65019941
3-[(2-chloro-6-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 63746505
3-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800
4-[(3-nitrophenyl)methyl]oxane-4-carbonitrile
CID 65377044
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]oxane-4-carboxamide
CID 115439532
3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 114382157
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398128
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398127
3-(thiophen-3-ylmethyl)oxolane-3-carboxylic acid
CID 62740627
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488
3-(3-phenylpropyl)oxolane-3-carboxylic acid
CID 62738542
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid (CID 62740778) is 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid is O=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCOC1.
What is the InChIKey of 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid?
The InChIKey is VLUWKZSLNSHRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(15)12(4-5-18-8-12)7-9-2-1-3-10(6-9)13(16)17/h1-3,6H,4-5,7-8H2,(H,14,15).
What are the key properties of 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid?
3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62740778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).