tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate

C16H18N4O5 — CID 131735225

IUPACtert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
SMILESCc1nc([N+](=O)[O-])ccc1Oc1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H18N4O5/c1-10-12(5-6-14(18-10)20(22)23)24-11-7-8-17-13(9-11)19-15(21)25-16(2,3)4/h5-9H,1-4H3,(H,17,19,21)
InChIKeyGGVUBBNDEKHFAL-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate

tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate (PubChem CID 131735225) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
PubChem CID131735225
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Nametert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
SMILESCc1nc([N+](=O)[O-])ccc1Oc1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H18N4O5/c1-10-12(5-6-14(18-10)20(22)23)24-11-7-8-17-13(9-11)19-15(21)25-16(2,3)4/h5-9H,1-4H3,(H,17,19,21)
InChIKeyGGVUBBNDEKHFAL-UHFFFAOYSA-N
XLogP3.83
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
2-methyl-3-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]-6-nitropyridine
CID 146421052
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
CID 174480721
tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
CID 158085434
N-[[5-[(2-acetamido-4-pyridinyl)oxy]-6-methyl-2-pyridinyl]carbamoyl]-2-methoxy-2-methylpropanamide
CID 86272976
tert-butyl N-[4-[[2-(3,5-dimethylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
CID 140750480
[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamic acid
CID 70881346
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate
CID 67451903

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate (CID 131735225) is tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate is Cc1nc([N+](=O)[O-])ccc1Oc1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate?
The InChIKey is GGVUBBNDEKHFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-10-12(5-6-14(18-10)20(22)23)24-11-7-8-17-13(9-11)19-15(21)25-16(2,3)4/h5-9H,1-4H3,(H,17,19,21).
What are the key properties of tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate?
tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate has a molecular weight of 346.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 131735225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).