2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid

C13H16N2O5 — CID 115932196

IUPAC2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
SMILESCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H16N2O5/c1-14(9-5-7-20-8-6-9)12-10(13(16)17)3-2-4-11(12)15(18)19/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyBFXIJYSLJWAUFI-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.91
Rot. Bonds4

About 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid

2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid (PubChem CID 115932196) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
PubChem CID115932196
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
SMILESCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H16N2O5/c1-14(9-5-7-20-8-6-9)12-10(13(16)17)3-2-4-11(12)15(18)19/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyBFXIJYSLJWAUFI-UHFFFAOYSA-N
XLogP1.91
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.91
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-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-hydroxy-N-methyl-3-nitro-N-[(3S)-oxolan-3-yl]benzamide
CID 99716959
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
CID 102863152
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid (CID 115932196) is 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid is CN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid?
The InChIKey is BFXIJYSLJWAUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-14(9-5-7-20-8-6-9)12-10(13(16)17)3-2-4-11(12)15(18)19/h2-4,9H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid?
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).