(3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide

C11H12N4O4S — CID 161468785

IUPAC(3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide
SMILESNC(=O)[C@@H]1CSc2ccc([N+](=O)[O-])cc2C(=O)NCN1
InChIInChI=1S/C11H12N4O4S/c12-10(16)8-4-20-9-2-1-6(15(18)19)3-7(9)11(17)14-5-13-8/h1-3,8,13H,4-5H2,(H2,12,16)(H,14,17)/t8-/m0/s1
InChIKeyWCUICYOMPSCPBP-QMMMGPOBSA-N
MW296.31 g/mol
LogP-0.17
Rot. Bonds2

About (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide

(3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide (PubChem CID 161468785) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide.

Molecular Properties

Compound Name(3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide
PubChem CID161468785
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name(3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide
SMILESNC(=O)[C@@H]1CSc2ccc([N+](=O)[O-])cc2C(=O)NCN1
InChIInChI=1S/C11H12N4O4S/c12-10(16)8-4-20-9-2-1-6(15(18)19)3-7(9)11(17)14-5-13-8/h1-3,8,13H,4-5H2,(H2,12,16)(H,14,17)/t8-/m0/s1
InChIKeyWCUICYOMPSCPBP-QMMMGPOBSA-N
XLogP-0.17
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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CID 59997594
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Frequently Asked Questions

What is the IUPAC name of (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide?
The IUPAC name of (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide (CID 161468785) is (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide.
What is the SMILES notation for (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide?
The canonical SMILES for (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide is NC(=O)[C@@H]1CSc2ccc([N+](=O)[O-])cc2C(=O)NCN1.
What is the InChIKey of (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide?
The InChIKey is WCUICYOMPSCPBP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O4S/c12-10(16)8-4-20-9-2-1-6(15(18)19)3-7(9)11(17)14-5-13-8/h1-3,8,13H,4-5H2,(H2,12,16)(H,14,17)/t8-/m0/s1.
What are the key properties of (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide?
(3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide has a molecular weight of 296.31 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-nitro-7-oxo-3,4,5,6-tetrahydro-2H-1,4,6-benzothiadiazonine-3-carboxamide is sourced from PubChem (CID 161468785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).