7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione

C13H13N3O4S — CID 66444478

IUPAC7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione
SMILESO=C1CC2CSCCN2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c17-12-7-11-8-21-5-4-14(11)13(18)15(12)9-2-1-3-10(6-9)16(19)20/h1-3,6,11H,4-5,7-8H2
InChIKeyIVSFMYCJGTVCED-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.87
Rot. Bonds2

About 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione

7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione (PubChem CID 66444478) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione.

Molecular Properties

Compound Name7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione
PubChem CID66444478
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione
SMILESO=C1CC2CSCCN2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c17-12-7-11-8-21-5-4-14(11)13(18)15(12)9-2-1-3-10(6-9)16(19)20/h1-3,6,11H,4-5,7-8H2
InChIKeyIVSFMYCJGTVCED-UHFFFAOYSA-N
XLogP1.87
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
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

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CID 3501787
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(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
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CID 11870018
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
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CID 82906161
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5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712878
1,5-dimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62637979
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione?
The IUPAC name of 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione (CID 66444478) is 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione.
What is the SMILES notation for 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione?
The canonical SMILES for 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione is O=C1CC2CSCCN2C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione?
The InChIKey is IVSFMYCJGTVCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-12-7-11-8-21-5-4-14(11)13(18)15(12)9-2-1-3-10(6-9)16(19)20/h1-3,6,11H,4-5,7-8H2.
What are the key properties of 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione?
7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione has a molecular weight of 307.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nitrophenyl)-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]thiazine-6,8-dione is sourced from PubChem (CID 66444478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).