[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate

C12H16N4O4 — CID 155355830

IUPAC[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate
SMILESCc1cc(N2CCC(OC(N)=O)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-8-6-11(14-7-10(8)16(18)19)15-4-2-9(3-5-15)20-12(13)17/h6-7,9H,2-5H2,1H3,(H2,13,17)
InChIKeyAJODTCWLHMCBHY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.36
Rot. Bonds3

About [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate

[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate (PubChem CID 155355830) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate
PubChem CID155355830
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate
SMILESCc1cc(N2CCC(OC(N)=O)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-8-6-11(14-7-10(8)16(18)19)15-4-2-9(3-5-15)20-12(13)17/h6-7,9H,2-5H2,1H3,(H2,13,17)
InChIKeyAJODTCWLHMCBHY-UHFFFAOYSA-N
XLogP1.36
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.36
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate?
The IUPAC name of [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate (CID 155355830) is [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate.
What is the SMILES notation for [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate?
The canonical SMILES for [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate is Cc1cc(N2CCC(OC(N)=O)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate?
The InChIKey is AJODTCWLHMCBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-8-6-11(14-7-10(8)16(18)19)15-4-2-9(3-5-15)20-12(13)17/h6-7,9H,2-5H2,1H3,(H2,13,17).
What are the key properties of [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate?
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate has a molecular weight of 280.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl] carbamate is sourced from PubChem (CID 155355830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).