(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C11H12N4O4 — CID 67513573

IUPAC(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CC1CN2c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C11H12N4O4/c16-11(17)14-6-8-3-9(14)5-13(8)7-1-2-10(12-4-7)15(18)19/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9?/m1/s1
InChIKeyARFIKNNNTLAWMF-VEDVMXKPSA-N
MW264.24 g/mol
LogP0.93
Rot. Bonds2

About (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 67513573) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID67513573
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CC1CN2c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C11H12N4O4/c16-11(17)14-6-8-3-9(14)5-13(8)7-1-2-10(12-4-7)15(18)19/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9?/m1/s1
InChIKeyARFIKNNNTLAWMF-VEDVMXKPSA-N
XLogP0.93
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 67513573) is (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C[C@H]2CC1CN2c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ARFIKNNNTLAWMF-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H12N4O4/c16-11(17)14-6-8-3-9(14)5-13(8)7-1-2-10(12-4-7)15(18)19/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9?/m1/s1.
What are the key properties of (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 67513573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).