3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid

C12H11ClN2O6 — CID 64890571

IUPAC3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O6/c13-7-2-1-3-8(15(19)20)9(7)10(16)14-12(11(17)18)4-5-21-6-12/h1-3H,4-6H2,(H,14,16)(H,17,18)
InChIKeyCGBZYFNQRAPONI-UHFFFAOYSA-N
MW314.68 g/mol
LogP1.22
Rot. Bonds4

About 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid

3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid (PubChem CID 64890571) has the molecular formula C12H11ClN2O6 and a molecular weight of 314.68 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid
PubChem CID64890571
Molecular FormulaC12H11ClN2O6
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOC1)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O6/c13-7-2-1-3-8(15(19)20)9(7)10(16)14-12(11(17)18)4-5-21-6-12/h1-3H,4-6H2,(H,14,16)(H,17,18)
InChIKeyCGBZYFNQRAPONI-UHFFFAOYSA-N
XLogP1.22
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-N-[1-(hydroxymethyl)cyclopentyl]-6-nitrobenzamide
CID 63658968
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 122108235
3-[(3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64889835
3-[(2-chloro-6-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 63746505
3-(2-chloroanilino)oxolane-3-carboxylic acid
CID 63333124
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
2-chloro-6-nitrobenzoic acid
CID 170923318
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621215
(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621148
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 64888789

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid (CID 64890571) is 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCOC1)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is CGBZYFNQRAPONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O6/c13-7-2-1-3-8(15(19)20)9(7)10(16)14-12(11(17)18)4-5-21-6-12/h1-3H,4-6H2,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid?
3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 314.68 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64890571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).