2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid

C13H16N2O5 — CID 103268098

IUPAC2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CNC2(CO)CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-8-13(5-2-6-13)14-7-9-3-1-4-10(15(19)20)11(9)12(17)18/h1,3-4,14,16H,2,5-8H2,(H,17,18)
InChIKeyWUFISZCZGRZUQK-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.30
Rot. Bonds6

About 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid

2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid (PubChem CID 103268098) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
PubChem CID103268098
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CNC2(CO)CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-8-13(5-2-6-13)14-7-9-3-1-4-10(15(19)20)11(9)12(17)18/h1,3-4,14,16H,2,5-8H2,(H,17,18)
InChIKeyWUFISZCZGRZUQK-UHFFFAOYSA-N
XLogP1.30
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.30
H-Bond Donors ≤ 53
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-(hydroxymethyl)cyclopentyl]amino]methyl]-6-nitrobenzoic acid
CID 103249236
[1-[(2-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524980
2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
CID 103243399
[1-[(2-methyl-3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62517939
2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid
CID 103265144
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62552844
[1-[(3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524809
N-[1-(hydroxymethyl)cyclohexyl]-2-(2-nitrophenyl)acetamide
CID 62521825
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid (CID 103268098) is 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid is O=C(O)c1c(CNC2(CO)CCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid?
The InChIKey is WUFISZCZGRZUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-8-13(5-2-6-13)14-7-9-3-1-4-10(15(19)20)11(9)12(17)18/h1,3-4,14,16H,2,5-8H2,(H,17,18).
What are the key properties of 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid?
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103268098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).