[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanamine
CID 79177007
1-[1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanamine
CID 103976623
1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
3-[methyl-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133339668
1-(4-methylcyclohexyl)-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133339662
(4-chlorophenyl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133339156
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
[1-(6-nitro-3-pyridinyl)piperidin-4-yl] carbamate
CID 139390117
[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 79176830

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).