1-nitrooxypropan-2-yl 4-sulfamoylbenzoate

C10H12N2O7S — CID 25132394

IUPAC1-nitrooxypropan-2-yl 4-sulfamoylbenzoate
SMILESCC(CO[N+](=O)[O-])OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H12N2O7S/c1-7(6-18-12(14)15)19-10(13)8-2-4-9(5-3-8)20(11,16)17/h2-5,7H,6H2,1H3,(H2,11,16,17)
InChIKeyVLBQWZPOOVVVAJ-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.09
Rot. Bonds6

About 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate

1-nitrooxypropan-2-yl 4-sulfamoylbenzoate (PubChem CID 25132394) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate.

Molecular Properties

Compound Name1-nitrooxypropan-2-yl 4-sulfamoylbenzoate
PubChem CID25132394
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name1-nitrooxypropan-2-yl 4-sulfamoylbenzoate
SMILESCC(CO[N+](=O)[O-])OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H12N2O7S/c1-7(6-18-12(14)15)19-10(13)8-2-4-9(5-3-8)20(11,16)17/h2-5,7H,6H2,1H3,(H2,11,16,17)
InChIKeyVLBQWZPOOVVVAJ-UHFFFAOYSA-N
XLogP0.09
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132396
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133412
1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133756
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
butan-2-yl 4-nitrobenzoate
CID 591695
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
butyl 4-sulfamoylbenzoate
CID 23274639
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
2-[ethyl(propan-2-yl)amino]ethyl 4-sulfamoylbenzoate
CID 25061352
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7488811

Frequently Asked Questions

What is the IUPAC name of 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate?
The IUPAC name of 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate (CID 25132394) is 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate.
What is the SMILES notation for 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate?
The canonical SMILES for 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate is CC(CO[N+](=O)[O-])OC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate?
The InChIKey is VLBQWZPOOVVVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-7(6-18-12(14)15)19-10(13)8-2-4-9(5-3-8)20(11,16)17/h2-5,7H,6H2,1H3,(H2,11,16,17).
What are the key properties of 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate?
1-nitrooxypropan-2-yl 4-sulfamoylbenzoate has a molecular weight of 304.28 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxypropan-2-yl 4-sulfamoylbenzoate is sourced from PubChem (CID 25132394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).