tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate

C12H17N3O5 — CID 178113661

IUPACtert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
SMILESCOc1cc(N(C)C(=O)OC(C)(C)C)c([N+](=O)[O-])cn1
InChIInChI=1S/C12H17N3O5/c1-12(2,3)20-11(16)14(4)8-6-10(19-5)13-7-9(8)15(17)18/h6-7H,1-5H3
InChIKeyIGOHRPPKFMIDJK-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate

tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate (PubChem CID 178113661) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
PubChem CID178113661
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nametert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
SMILESCOc1cc(N(C)C(=O)OC(C)(C)C)c([N+](=O)[O-])cn1
InChIInChI=1S/C12H17N3O5/c1-12(2,3)20-11(16)14(4)8-6-10(19-5)13-7-9(8)15(17)18/h6-7H,1-5H3
InChIKeyIGOHRPPKFMIDJK-UHFFFAOYSA-N
XLogP2.37
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate (CID 178113661) is tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate is COc1cc(N(C)C(=O)OC(C)(C)C)c([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate?
The InChIKey is IGOHRPPKFMIDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,3)20-11(16)14(4)8-6-10(19-5)13-7-9(8)15(17)18/h6-7H,1-5H3.
What are the key properties of tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate?
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate has a molecular weight of 283.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 178113661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).