3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine

C9H4N3O4P — CID 141021995

IUPAC3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine
SMILESNc1nc(-c2oc3c4c2P34=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H4N3O4P/c10-8-4(12(13)14)2-1-3(11-8)5-6-7-9(16-5)17(6,7)15/h1-2H,(H2,10,11)
InChIKeyMTKKKIDQUWWYFE-UHFFFAOYSA-N
MW249.12 g/mol
LogP0.10
Rot. Bonds2

About 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine

3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine (PubChem CID 141021995) has the molecular formula C9H4N3O4P and a molecular weight of 249.12 g/mol. Its IUPAC name is 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine
PubChem CID141021995
Molecular FormulaC9H4N3O4P
Molecular Weight249.12 g/mol
Exact Mass248.99
IUPAC Name3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine
SMILESNc1nc(-c2oc3c4c2P34=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H4N3O4P/c10-8-4(12(13)14)2-1-3(11-8)5-6-7-9(16-5)17(6,7)15/h1-2H,(H2,10,11)
InChIKeyMTKKKIDQUWWYFE-UHFFFAOYSA-N
XLogP0.10
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 50.10
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine?
The IUPAC name of 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine (CID 141021995) is 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine?
The canonical SMILES for 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine is Nc1nc(-c2oc3c4c2P34=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine?
The InChIKey is MTKKKIDQUWWYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N3O4P/c10-8-4(12(13)14)2-1-3(11-8)5-6-7-9(16-5)17(6,7)15/h1-2H,(H2,10,11).
What are the key properties of 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine?
3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine has a molecular weight of 249.12 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-(1-oxo-3-oxa-1λ5-phosphatricyclo[3.1.0.02,6]hexa-2(6),4-dien-4-yl)pyridin-2-amine is sourced from PubChem (CID 141021995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).