tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate

C18H20N2O6 — CID 18461410

IUPACtert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6/c1-18(2,3)26-17(22)19(4)16-11-14(8-9-15(16)20(23)24)25-13-7-5-6-12(21)10-13/h5-11,21H,1-4H3
InChIKeySKLUZUOVPMOILX-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate

tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate (PubChem CID 18461410) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
PubChem CID18461410
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Nametert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6/c1-18(2,3)26-17(22)19(4)16-11-14(8-9-15(16)20(23)24)25-13-7-5-6-12(21)10-13/h5-11,21H,1-4H3
InChIKeySKLUZUOVPMOILX-UHFFFAOYSA-N
XLogP4.46
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.46
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-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
CID 174390176
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
CID 174705247
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
CID 141009632
tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
CID 174595657
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
3-(4-nitro-3-propan-2-yloxyphenoxy)phenol
CID 83003295
[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68662317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate (CID 18461410) is tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Oc2cccc(O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate?
The InChIKey is SKLUZUOVPMOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(2,3)26-17(22)19(4)16-11-14(8-9-15(16)20(23)24)25-13-7-5-6-12(21)10-13/h5-11,21H,1-4H3.
What are the key properties of tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate?
tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate has a molecular weight of 360.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate is sourced from PubChem (CID 18461410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).