6-nitro-3H-1,3-benzothiazol-2-one;propane

C10H12N2O3S — CID 144618967

IUPAC6-nitro-3H-1,3-benzothiazol-2-one;propane
SMILESCCC.O=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C7H4N2O3S.C3H8/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7;1-3-2/h1-3H,(H,8,10);3H2,1-2H3
InChIKeyGZVJZLQUVXKFNM-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.91
Rot. Bonds1

About 6-nitro-3H-1,3-benzothiazol-2-one;propane

6-nitro-3H-1,3-benzothiazol-2-one;propane (PubChem CID 144618967) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 6-nitro-3H-1,3-benzothiazol-2-one;propane.

Molecular Properties

Compound Name6-nitro-3H-1,3-benzothiazol-2-one;propane
PubChem CID144618967
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name6-nitro-3H-1,3-benzothiazol-2-one;propane
SMILESCCC.O=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C7H4N2O3S.C3H8/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7;1-3-2/h1-3H,(H,8,10);3H2,1-2H3
InChIKeyGZVJZLQUVXKFNM-UHFFFAOYSA-N
XLogP2.91
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3H-1,3-benzothiazol-2-one;propane?
The IUPAC name of 6-nitro-3H-1,3-benzothiazol-2-one;propane (CID 144618967) is 6-nitro-3H-1,3-benzothiazol-2-one;propane.
What is the SMILES notation for 6-nitro-3H-1,3-benzothiazol-2-one;propane?
The canonical SMILES for 6-nitro-3H-1,3-benzothiazol-2-one;propane is CCC.O=c1[nH]c2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-nitro-3H-1,3-benzothiazol-2-one;propane?
The InChIKey is GZVJZLQUVXKFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3S.C3H8/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7;1-3-2/h1-3H,(H,8,10);3H2,1-2H3.
What are the key properties of 6-nitro-3H-1,3-benzothiazol-2-one;propane?
6-nitro-3H-1,3-benzothiazol-2-one;propane has a molecular weight of 240.28 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3H-1,3-benzothiazol-2-one;propane is sourced from PubChem (CID 144618967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).