tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane

C14H22N2O5 — CID 143884913

IUPACtert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
SMILESCC.Cc1cc([N+](=O)[O-])cc(NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C12H16N2O5.C2H6/c1-7-5-8(14(17)18)6-9(10(7)15)13-11(16)19-12(2,3)4;1-2/h5-6,15H,1-4H3,(H,13,16);1-2H3
InChIKeyRBDPDKJCSDUOEJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane

tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane (PubChem CID 143884913) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
PubChem CID143884913
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nametert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
SMILESCC.Cc1cc([N+](=O)[O-])cc(NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C12H16N2O5.C2H6/c1-7-5-8(14(17)18)6-9(10(7)15)13-11(16)19-12(2,3)4;1-2/h5-6,15H,1-4H3,(H,13,16);1-2H3
InChIKeyRBDPDKJCSDUOEJ-UHFFFAOYSA-N
XLogP3.98
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
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2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
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CID 161489712
tert-butyl N-(3-iodo-5-nitrophenyl)carbamate
CID 66545168
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
CID 163942519
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
CID 161033777

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane?
The IUPAC name of tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane (CID 143884913) is tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane?
The canonical SMILES for tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane is CC.Cc1cc([N+](=O)[O-])cc(NC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane?
The InChIKey is RBDPDKJCSDUOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5.C2H6/c1-7-5-8(14(17)18)6-9(10(7)15)13-11(16)19-12(2,3)4;1-2/h5-6,15H,1-4H3,(H,13,16);1-2H3.
What are the key properties of tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane?
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane has a molecular weight of 298.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane is sourced from PubChem (CID 143884913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).