2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid

C12H14N2O5 — CID 82740438

IUPAC2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
SMILESCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C1CCOC1
InChIInChI=1S/C12H14N2O5/c1-13(9-4-5-19-7-9)11-3-2-8(14(17)18)6-10(11)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyURDKFNOXOJDCGO-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.52
Rot. Bonds4

About 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid

2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid (PubChem CID 82740438) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
PubChem CID82740438
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
SMILESCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C1CCOC1
InChIInChI=1S/C12H14N2O5/c1-13(9-4-5-19-7-9)11-3-2-8(14(17)18)6-10(11)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyURDKFNOXOJDCGO-UHFFFAOYSA-N
XLogP1.52
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
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-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 82730452
2-(ethylamino)-N-methyl-5-nitro-N-(oxolan-3-yl)benzamide
CID 82734470
(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol
CID 82743094
3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 82739555
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone
CID 82742955
2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94806475
5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 113394278
2-hydrazinyl-N-methyl-5-nitro-N-(oxan-4-yl)benzamide
CID 62236333

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid (CID 82740438) is 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid is CN(c1ccc([N+](=O)[O-])cc1C(=O)O)C1CCOC1.
What is the InChIKey of 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid?
The InChIKey is URDKFNOXOJDCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-13(9-4-5-19-7-9)11-3-2-8(14(17)18)6-10(11)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid?
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 82740438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).