2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid

C12H14N2O4S — CID 103269002

IUPAC2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1c(CNC2CCSC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c15-12(16)11-8(2-1-3-10(11)14(17)18)6-13-9-4-5-19-7-9/h1-3,9,13H,4-7H2,(H,15,16)
InChIKeyRDXBNKFPRUGIDV-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.89
Rot. Bonds5

About 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid

2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid (PubChem CID 103269002) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid
PubChem CID103269002
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1c(CNC2CCSC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4S/c15-12(16)11-8(2-1-3-10(11)14(17)18)6-13-9-4-5-19-7-9/h1-3,9,13H,4-7H2,(H,15,16)
InChIKeyRDXBNKFPRUGIDV-UHFFFAOYSA-N
XLogP1.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.89
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-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
CID 103239330
2-nitro-6-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251627
2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
CID 103237709
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 103251541
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098
N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine
CID 103701518
2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-6-nitrobenzoic acid
CID 103249236
2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
CID 103243399
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid?
The IUPAC name of 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid (CID 103269002) is 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid is O=C(O)c1c(CNC2CCSC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid?
The InChIKey is RDXBNKFPRUGIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-12(16)11-8(2-1-3-10(11)14(17)18)6-13-9-4-5-19-7-9/h1-3,9,13H,4-7H2,(H,15,16).
What are the key properties of 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid?
2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103269002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).