tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate

C14H20N4O4 — CID 156652297

IUPACtert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc([N+](=O)[O-])n2)C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-9-5-8-16(10-17)11-6-4-7-12(15-11)18(20)21/h4,6-7H,5,8-10H2,1-3H3
InChIKeyCZLLXXFRZBSSBY-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate

tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate (PubChem CID 156652297) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate
PubChem CID156652297
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cccc([N+](=O)[O-])n2)C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-9-5-8-16(10-17)11-6-4-7-12(15-11)18(20)21/h4,6-7H,5,8-10H2,1-3H3
InChIKeyCZLLXXFRZBSSBY-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

tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
CID 59332233
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate
CID 162741999
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-1,3-diazinane-1-carboxylate
CID 166538633
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 3-(2-oxo-1H-benzo[cd]indol-5-yl)-1,3-diazinane-1-carboxylate
CID 167470506
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate (CID 156652297) is tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cccc([N+](=O)[O-])n2)C1.
What is the InChIKey of tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate?
The InChIKey is CZLLXXFRZBSSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-9-5-8-16(10-17)11-6-4-7-12(15-11)18(20)21/h4,6-7H,5,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate?
tert-butyl 3-(6-nitro-2-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-(6-nitro-2-pyridinyl)-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 156652297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).