3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid

C11H11ClN2O5 — CID 64887931

IUPAC3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(Cl)cc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C11H11ClN2O5/c12-7-1-2-8(9(5-7)14(17)18)13-11(10(15)16)3-4-19-6-11/h1-2,5,13H,3-4,6H2,(H,15,16)
InChIKeyYEKWBTBDXGYIDT-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.90
Rot. Bonds4

About 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid

3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid (PubChem CID 64887931) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
PubChem CID64887931
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(Cl)cc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C11H11ClN2O5/c12-7-1-2-8(9(5-7)14(17)18)13-11(10(15)16)3-4-19-6-11/h1-2,5,13H,3-4,6H2,(H,15,16)
InChIKeyYEKWBTBDXGYIDT-UHFFFAOYSA-N
XLogP1.90
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.90
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

3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
CID 64889069
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
3-[(3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64889835
3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890571
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
CID 103742963
3-(2-chloroanilino)oxolane-3-carboxylic acid
CID 63333124
3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64888507

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid (CID 64887931) is 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid is O=C(O)C1(Nc2ccc(Cl)cc2[N+](=O)[O-])CCOC1.
What is the InChIKey of 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid?
The InChIKey is YEKWBTBDXGYIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c12-7-1-2-8(9(5-7)14(17)18)13-11(10(15)16)3-4-19-6-11/h1-2,5,13H,3-4,6H2,(H,15,16).
What are the key properties of 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid?
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid has a molecular weight of 286.67 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64887931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).