tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate

C13H18N2O5 — CID 169243724

IUPACtert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc([N+](=O)[O-])c1O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)14(4)8-9-6-5-7-10(11(9)16)15(18)19/h5-7,16H,8H2,1-4H3
InChIKeyLONORURXNSURJC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate

tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate (PubChem CID 169243724) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
PubChem CID169243724
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nametert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc([N+](=O)[O-])c1O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)14(4)8-9-6-5-7-10(11(9)16)15(18)19/h5-7,16H,8H2,1-4H3
InChIKeyLONORURXNSURJC-UHFFFAOYSA-N
XLogP2.67
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
CID 55850175
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate (CID 169243724) is tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate is CN(Cc1cccc([N+](=O)[O-])c1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate?
The InChIKey is LONORURXNSURJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)14(4)8-9-6-5-7-10(11(9)16)15(18)19/h5-7,16H,8H2,1-4H3.
What are the key properties of tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate has a molecular weight of 282.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 169243724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).