(3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid

C11H14N4O4 — CID 68631222

IUPAC(3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid
SMILESO=C(O)N(c1ccncc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C11H14N4O4/c16-11(17)14(8-2-1-4-12-6-8)9-3-5-13-7-10(9)15(18)19/h3,5,7-8,12H,1-2,4,6H2,(H,16,17)
InChIKeyYXUXJWOWLUYABN-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.23
Rot. Bonds3

About (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid

(3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid (PubChem CID 68631222) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid.

Molecular Properties

Compound Name(3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid
PubChem CID68631222
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name(3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid
SMILESO=C(O)N(c1ccncc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C11H14N4O4/c16-11(17)14(8-2-1-4-12-6-8)9-3-5-13-7-10(9)15(18)19/h3,5,7-8,12H,1-2,4,6H2,(H,16,17)
InChIKeyYXUXJWOWLUYABN-UHFFFAOYSA-N
XLogP1.23
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
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 (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid?
The IUPAC name of (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid (CID 68631222) is (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid.
What is the SMILES notation for (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid?
The canonical SMILES for (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid is O=C(O)N(c1ccncc1[N+](=O)[O-])C1CCCNC1.
What is the InChIKey of (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid?
The InChIKey is YXUXJWOWLUYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c16-11(17)14(8-2-1-4-12-6-8)9-3-5-13-7-10(9)15(18)19/h3,5,7-8,12H,1-2,4,6H2,(H,16,17).
What are the key properties of (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid?
(3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid has a molecular weight of 266.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid is sourced from PubChem (CID 68631222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).