tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate

C9H12N4O4 — CID 140615442

IUPACtert-butyl N-nitro-N-pyrimidin-5-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncnc1)[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-9(2,3)17-8(14)12(13(15)16)7-4-10-6-11-5-7/h4-6H,1-3H3
InChIKeyJHARPBALIBRYKB-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.41
Rot. Bonds2

About tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate

tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate (PubChem CID 140615442) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-nitro-N-pyrimidin-5-ylcarbamate
PubChem CID140615442
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Nametert-butyl N-nitro-N-pyrimidin-5-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncnc1)[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-9(2,3)17-8(14)12(13(15)16)7-4-10-6-11-5-7/h4-6H,1-3H3
InChIKeyJHARPBALIBRYKB-UHFFFAOYSA-N
XLogP1.41
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-amino-N-pyrimidin-5-ylcarbamate
CID 118992220
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate
CID 139887409
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
CID 168792520
tert-butyl N-nitro-N-phenylcarbamoperoxoate
CID 22446666
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-pyrimidin-5-ylamino]propanoate
CID 154665114
tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate
CID 66907125
tert-butyl N-ethyl-N-nitrocarbamate
CID 175110339
tert-butyl 2-pyrimidin-5-ylprop-2-enoate
CID 56974491
tert-butyl N-(3-bromo-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;pyridine
CID 171774274
tert-butyl N-nitro-N-(1-phenylethyl)carbamate
CID 174584487
tert-butyl N-acetyl-N-pyridin-4-ylcarbamate
CID 69108647
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate?
The IUPAC name of tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate (CID 140615442) is tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate.
What is the SMILES notation for tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate?
The canonical SMILES for tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate is CC(C)(C)OC(=O)N(c1cncnc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate?
The InChIKey is JHARPBALIBRYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-9(2,3)17-8(14)12(13(15)16)7-4-10-6-11-5-7/h4-6H,1-3H3.
What are the key properties of tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate?
tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate has a molecular weight of 240.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate is sourced from PubChem (CID 140615442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).