5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid

C13H14N2O4 — CID 169352949

IUPAC5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C=Nc1ccc(NCC2CCCO2)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c16-8-15-9-3-4-12(11(6-9)13(17)18)14-7-10-2-1-5-19-10/h3-4,6,10,14H,1-2,5,7H2,(H,17,18)
InChIKeyVPKCTNNGXHUVJB-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.94
Rot. Bonds5

About 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid

5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 169352949) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID169352949
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C=Nc1ccc(NCC2CCCO2)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c16-8-15-9-3-4-12(11(6-9)13(17)18)14-7-10-2-1-5-19-10/h3-4,6,10,14H,1-2,5,7H2,(H,17,18)
InChIKeyVPKCTNNGXHUVJB-UHFFFAOYSA-N
XLogP1.94
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169357000
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
2-[[(2R)-oxolan-2-yl]methylamino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984746
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133167182
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid (CID 169352949) is 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid is O=C=Nc1ccc(NCC2CCCO2)c(C(=O)O)c1.
What is the InChIKey of 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is VPKCTNNGXHUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-8-15-9-3-4-12(11(6-9)13(17)18)14-7-10-2-1-5-19-10/h3-4,6,10,14H,1-2,5,7H2,(H,17,18).
What are the key properties of 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid?
5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 169352949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).