tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate

C16H15ClFN3O5 — CID 91123393

IUPACtert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)cc1F
InChIInChI=1S/C16H15ClFN3O5/c1-16(2,3)26-15(22)20-12-7-13(10(17)6-11(12)18)25-14-5-4-9(8-19-14)21(23)24/h4-8H,1-3H3,(H,20,22)
InChIKeyRXHGPANUJURQAZ-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate

tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate (PubChem CID 91123393) has the molecular formula C16H15ClFN3O5 and a molecular weight of 383.76 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
PubChem CID91123393
Molecular FormulaC16H15ClFN3O5
Molecular Weight383.76 g/mol
Exact Mass383.07
IUPAC Nametert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)cc1F
InChIInChI=1S/C16H15ClFN3O5/c1-16(2,3)26-15(22)20-12-7-13(10(17)6-11(12)18)25-14-5-4-9(8-19-14)21(23)24/h4-8H,1-3H3,(H,20,22)
InChIKeyRXHGPANUJURQAZ-UHFFFAOYSA-N
XLogP4.92
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.92
H-Bond Donors ≤ 51
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'}

Analyze tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
1-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 86796225
tert-butyl N-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylamino]carbamate
CID 151788539
methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
CID 69420575
(5-nitro-2-pyridinyl) N-(4-chloro-2-methoxyphenyl)carbamate
CID 5072040
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
2-(4-chloro-2-methylphenoxy)-5-nitropyridine
CID 2800136
2-(2,5-difluorophenoxy)-5-nitropyridine
CID 118138295
tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
CID 91433615

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate (CID 91123393) is tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)cc1F.
What is the InChIKey of tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate?
The InChIKey is RXHGPANUJURQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O5/c1-16(2,3)26-15(22)20-12-7-13(10(17)6-11(12)18)25-14-5-4-9(8-19-14)21(23)24/h4-8H,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate?
tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate has a molecular weight of 383.76 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate is sourced from PubChem (CID 91123393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).