N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide

C11H12N2O5 — CID 154431813

IUPACN-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide
SMILESCc1c(NC(=O)C2(C)CO2)ccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H12N2O5/c1-6-7(12-10(15)11(2)5-18-11)3-4-8(9(6)14)13(16)17/h3-4,14H,5H2,1-2H3,(H,12,15)
InChIKeyFMVMYLGWHBFYLI-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.34
Rot. Bonds3

About N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide

N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide (PubChem CID 154431813) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide
PubChem CID154431813
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC NameN-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide
SMILESCc1c(NC(=O)C2(C)CO2)ccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H12N2O5/c1-6-7(12-10(15)11(2)5-18-11)3-4-8(9(6)14)13(16)17/h3-4,14H,5H2,1-2H3,(H,12,15)
InChIKeyFMVMYLGWHBFYLI-UHFFFAOYSA-N
XLogP1.34
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
6-hydroxy-2,5,7,8-tetramethyl-N-(2-nitrophenyl)-3,4-dihydrochromene-2-carboxamide
CID 142533552
2,2-dichloro-1-methyl-N-(2-methyl-3-nitrophenyl)cyclopropane-1-carboxamide
CID 43004765
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
(2R)-N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
CID 7067086
4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
CID 115293950
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
(2S)-N-(4-hydroxy-3-nitrophenyl)-2-methyloxolane-2-carboxamide
CID 99718443
2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 170359400

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide?
The IUPAC name of N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide (CID 154431813) is N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide is Cc1c(NC(=O)C2(C)CO2)ccc([N+](=O)[O-])c1O.
What is the InChIKey of N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide?
The InChIKey is FMVMYLGWHBFYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6-7(12-10(15)11(2)5-18-11)3-4-8(9(6)14)13(16)17/h3-4,14H,5H2,1-2H3,(H,12,15).
What are the key properties of N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide?
N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide has a molecular weight of 252.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methyl-4-nitrophenyl)-2-methyloxirane-2-carboxamide is sourced from PubChem (CID 154431813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).