tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate

C16H16ClN3O5 — CID 175583227

IUPACtert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)ccn1
InChIInChI=1S/C16H16ClN3O5/c1-16(2,3)25-15(21)19-14-9-11(6-7-18-14)24-13-5-4-10(20(22)23)8-12(13)17/h4-9H,1-3H3,(H,18,19,21)
InChIKeyQXFXNBKASHVEAF-UHFFFAOYSA-N
MW365.77 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate

tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate (PubChem CID 175583227) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
PubChem CID175583227
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Nametert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)ccn1
InChIInChI=1S/C16H16ClN3O5/c1-16(2,3)25-15(21)19-14-9-11(6-7-18-14)24-13-5-4-10(20(22)23)8-12(13)17/h4-9H,1-3H3,(H,18,19,21)
InChIKeyQXFXNBKASHVEAF-UHFFFAOYSA-N
XLogP4.78
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 54.78
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'}

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Related Compounds

tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
CID 131735225
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
2-methoxy-N-[4-(2-methoxy-4-nitrophenoxy)-2-pyridinyl]acetamide
CID 70921732
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
N-[4-[2-chloro-4-(methylamino)phenoxy]-2-pyridinyl]acetamide
CID 129225585
tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
CID 91123393
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
CID 68668962
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate (CID 175583227) is tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2Cl)ccn1.
What is the InChIKey of tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate?
The InChIKey is QXFXNBKASHVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-16(2,3)25-15(21)19-14-9-11(6-7-18-14)24-13-5-4-10(20(22)23)8-12(13)17/h4-9H,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate?
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate has a molecular weight of 365.77 g/mol, XLogP of 4.78, 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-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate is sourced from PubChem (CID 175583227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).