tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate

C11H14ClN3O4 — CID 125116620

IUPACtert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C11H14ClN3O4/c1-11(2,3)19-10(16)14(4)8-5-7(15(17)18)6-13-9(8)12/h5-6H,1-4H3
InChIKeyUZPUNYVFKINGJN-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate

tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate (PubChem CID 125116620) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
PubChem CID125116620
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Nametert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C11H14ClN3O4/c1-11(2,3)19-10(16)14(4)8-5-7(15(17)18)6-13-9(8)12/h5-6H,1-4H3
InChIKeyUZPUNYVFKINGJN-UHFFFAOYSA-N
XLogP3.01
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
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
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
2-chloro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103803623
ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
CID 6420689
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
methyl 2-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]acetate
CID 114046355
2-chloro-5-nitro-3-(trichloromethyl)pyridine
CID 135050314
2-chloro-3-ethyl-5-nitropyridine
CID 86657225
tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate
CID 86700644
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
CID 166549928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate (CID 125116620) is tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate?
The InChIKey is UZPUNYVFKINGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-11(2,3)19-10(16)14(4)8-5-7(15(17)18)6-13-9(8)12/h5-6H,1-4H3.
What are the key properties of tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate?
tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate has a molecular weight of 287.70 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 125116620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).