2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid

C13H16N2O5 — CID 103251541

IUPAC2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CNCC(O)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-11(8-4-5-8)7-14-6-9-2-1-3-10(15(19)20)12(9)13(17)18/h1-3,8,11,14,16H,4-7H2,(H,17,18)
InChIKeyCTKOCOVHFWXFOQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.15
Rot. Bonds7

About 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid

2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103251541) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103251541
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(CNCC(O)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-11(8-4-5-8)7-14-6-9-2-1-3-10(15(19)20)12(9)13(17)18/h1-3,8,11,14,16H,4-7H2,(H,17,18)
InChIKeyCTKOCOVHFWXFOQ-UHFFFAOYSA-N
XLogP1.15
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.15
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-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
CID 63296533
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
CID 103239330
2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid
CID 103269002
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-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid (CID 103251541) is 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid is O=C(O)c1c(CNCC(O)C2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is CTKOCOVHFWXFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-11(8-4-5-8)7-14-6-9-2-1-3-10(15(19)20)12(9)13(17)18/h1-3,8,11,14,16H,4-7H2,(H,17,18).
What are the key properties of 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid?
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103251541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).