3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid

C12H14N2O5 — CID 112648648

IUPAC3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCOC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-8-4-9(6-10(5-8)14(17)18)13-12(11(15)16)2-3-19-7-12/h4-6,13H,2-3,7H2,1H3,(H,15,16)
InChIKeyKJNKHMBDONJLGH-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.56
Rot. Bonds4

About 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid

3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid (PubChem CID 112648648) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
PubChem CID112648648
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCOC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-8-4-9(6-10(5-8)14(17)18)13-12(11(15)16)2-3-19-7-12/h4-6,13H,2-3,7H2,1H3,(H,15,16)
InChIKeyKJNKHMBDONJLGH-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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

4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 115981031
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106214906
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 64888789
[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 122108235
3-[(5-bromo-3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64888507
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
3-[(2-fluoro-5-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889965
2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 120686766
(3R)-3-(methylamino)oxolane-3-carboxylic acid
CID 95380076

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid (CID 112648648) is 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid is Cc1cc(NC2(C(=O)O)CCOC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid?
The InChIKey is KJNKHMBDONJLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8-4-9(6-10(5-8)14(17)18)13-12(11(15)16)2-3-19-7-12/h4-6,13H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid?
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 112648648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).