tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate

C14H20N4O4 — CID 59332233

IUPACtert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-4-7-16(10-17)11-5-6-15-9-12(11)18(20)21/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyKHZHWRHUTPXSPY-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate

tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate (PubChem CID 59332233) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
PubChem CID59332233
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-4-7-16(10-17)11-5-6-15-9-12(11)18(20)21/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyKHZHWRHUTPXSPY-UHFFFAOYSA-N
XLogP2.39
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
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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Related Compounds

CID 157274029
CID 157274029
tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate
CID 156652297
tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 69047240
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane
CID 158025291
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
3-methyl-1-(3-nitro-4-pyridinyl)piperidine-3-carboxylic acid
CID 63136298
N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 144796860
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
CID 86811031
2-amino-1-[4-(3-nitro-4-pyridinyl)piperazin-1-yl]butan-1-one
CID 61260155
tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate
CID 162741999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate (CID 59332233) is tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate?
The InChIKey is KHZHWRHUTPXSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-4-7-16(10-17)11-5-6-15-9-12(11)18(20)21/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate?
tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 59332233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).