2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid

C13H16N2O5 — CID 103265144

IUPAC2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCC1(NCc2cccc([N+](=O)[O-])c2C(=O)O)CCOC1
InChIInChI=1S/C13H16N2O5/c1-13(5-6-20-8-13)14-7-9-3-2-4-10(15(18)19)11(9)12(16)17/h2-4,14H,5-8H2,1H3,(H,16,17)
InChIKeyRHIACNQYBSTEQZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.56
Rot. Bonds5

About 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid

2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103265144) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103265144
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCC1(NCc2cccc([N+](=O)[O-])c2C(=O)O)CCOC1
InChIInChI=1S/C13H16N2O5/c1-13(5-6-20-8-13)14-7-9-3-2-4-10(15(18)19)11(9)12(16)17/h2-4,14H,5-8H2,1H3,(H,16,17)
InChIKeyRHIACNQYBSTEQZ-UHFFFAOYSA-N
XLogP1.56
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
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

2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
CID 103243399
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098
2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-6-nitrobenzoic acid
CID 103249236
2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
CID 103239330
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-nitro-6-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251627
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103253091
N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
CID 103933774
3-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid (CID 103265144) is 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid is CC1(NCc2cccc([N+](=O)[O-])c2C(=O)O)CCOC1.
What is the InChIKey of 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is RHIACNQYBSTEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(5-6-20-8-13)14-7-9-3-2-4-10(15(18)19)11(9)12(16)17/h2-4,14H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid?
2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103265144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).