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

C12H14N2O5 — CID 66248342

IUPAC3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-12(11(15)16)7-19-6-10(12)13-8-4-2-3-5-9(8)14(17)18/h2-5,10,13H,6-7H2,1H3,(H,15,16)
InChIKeyJRONYWSDGCWDSS-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.50
Rot. Bonds4

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

3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid (PubChem CID 66248342) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid
PubChem CID66248342
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-12(11(15)16)7-19-6-10(12)13-8-4-2-3-5-9(8)14(17)18/h2-5,10,13H,6-7H2,1H3,(H,15,16)
InChIKeyJRONYWSDGCWDSS-UHFFFAOYSA-N
XLogP1.50
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.50
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-methyl-4-(4-methyl-3-nitroanilino)oxolane-3-carboxylic acid
CID 66249715
3-methyl-4-(3-nitroanilino)oxolane-3-carboxylic acid
CID 66248149
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
CID 115321252
4-(2-ethylsulfonylanilino)-3-methyloxolane-3-carboxylic acid
CID 66250693
4-[(3-cyano-5-nitro-2-pyridinyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249714
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methyloxolane-3-carboxylic acid
CID 66249327
4-(4-carbamoyl-2-chloroanilino)-3-methyloxolane-3-carboxylic acid
CID 66249127
(2R,3S,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728371
(2R,3R,4R,5R)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 7065335
(2R,3R,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728370
4-[(5-fluoropyrimidin-2-yl)amino]-3-methyloxolane-3-carboxylic acid
CID 104605960
4-[(4-carbamoylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256427

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid (CID 66248342) is 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid?
The InChIKey is JRONYWSDGCWDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-12(11(15)16)7-19-6-10(12)13-8-4-2-3-5-9(8)14(17)18/h2-5,10,13H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid?
3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-nitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66248342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).