tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate

C12H16ClN3O3 — CID 122621219

IUPACtert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate
SMILESCc1cc(C(=O)NNC(=O)OC(C)(C)C)cc(Cl)n1
InChIInChI=1S/C12H16ClN3O3/c1-7-5-8(6-9(13)14-7)10(17)15-16-11(18)19-12(2,3)4/h5-6H,1-4H3,(H,15,17)(H,16,18)
InChIKeyKNXALKRYFUAHNG-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate

tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate (PubChem CID 122621219) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate
PubChem CID122621219
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Nametert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate
SMILESCc1cc(C(=O)NNC(=O)OC(C)(C)C)cc(Cl)n1
InChIInChI=1S/C12H16ClN3O3/c1-7-5-8(6-9(13)14-7)10(17)15-16-11(18)19-12(2,3)4/h5-6H,1-4H3,(H,15,17)(H,16,18)
InChIKeyKNXALKRYFUAHNG-UHFFFAOYSA-N
XLogP2.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloro-6-methylpyridine-4-carbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate (CID 122621219) is tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate is Cc1cc(C(=O)NNC(=O)OC(C)(C)C)cc(Cl)n1.
What is the InChIKey of tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate?
The InChIKey is KNXALKRYFUAHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-7-5-8(6-9(13)14-7)10(17)15-16-11(18)19-12(2,3)4/h5-6H,1-4H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate?
tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate has a molecular weight of 285.73 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-6-methylpyridine-4-carbonyl)amino]carbamate is sourced from PubChem (CID 122621219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).