tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine

C17H22N6O6 — CID 161489712

IUPACtert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1N.Cc1cc([N+](=O)[O-])cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H15N3O4.C6H7N3O2/c1-7-5-8(14(16)17)6-12-9(7)13-10(15)18-11(2,3)4;1-4-2-5(9(10)11)3-8-6(4)7/h5-6H,1-4H3,(H,12,13,15);2-3H,1H3,(H2,7,8)
InChIKeyWFLGGBNSYOUGII-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine

tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine (PubChem CID 161489712) has the molecular formula C17H22N6O6 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
PubChem CID161489712
Molecular FormulaC17H22N6O6
Molecular Weight406.40 g/mol
Exact Mass406.16
IUPAC Nametert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1N.Cc1cc([N+](=O)[O-])cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H15N3O4.C6H7N3O2/c1-7-5-8(14(16)17)6-12-9(7)13-10(15)18-11(2,3)4;1-4-2-5(9(10)11)3-8-6(4)7/h5-6H,1-4H3,(H,12,13,15);2-3H,1H3,(H2,7,8)
InChIKeyWFLGGBNSYOUGII-UHFFFAOYSA-N
XLogP3.53
TPSA176.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913
methyl 5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142212585
2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
tert-butyl N-[5-[(2-chloro-2-oxoacetyl)amino]-3-methyl-2-pyridinyl]carbamate
CID 176549218
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
CID 161033777
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
CID 159542032
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
CID 113457884
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160630179
2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 114384478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine?
The IUPAC name of tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine (CID 161489712) is tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1N.Cc1cc([N+](=O)[O-])cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine?
The InChIKey is WFLGGBNSYOUGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4.C6H7N3O2/c1-7-5-8(14(16)17)6-12-9(7)13-10(15)18-11(2,3)4;1-4-2-5(9(10)11)3-8-6(4)7/h5-6H,1-4H3,(H,12,13,15);2-3H,1H3,(H2,7,8).
What are the key properties of tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine?
tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine has a molecular weight of 406.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 161489712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).