1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane

C14H19N3O5 — CID 91492158

IUPAC1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)OC(C)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4.C2H3NO/c1-7-5-10(9(3)18-12(15)13-4)11(14(16)17)6-8(7)2;1-3-2-4/h5-6,9H,1-4H3,(H,13,15);1H3
InChIKeyQJJACTIDTNGLIJ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.58
Rot. Bonds3

About 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane

1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane (PubChem CID 91492158) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane
PubChem CID91492158
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)OC(C)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4.C2H3NO/c1-7-5-10(9(3)18-12(15)13-4)11(14(16)17)6-8(7)2;1-3-2-4/h5-6,9H,1-4H3,(H,13,15);1H3
InChIKeyQJJACTIDTNGLIJ-UHFFFAOYSA-N
XLogP2.58
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane (CID 91492158) is 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane is CN=C=O.CNC(=O)OC(C)c1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane?
The InChIKey is QJJACTIDTNGLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.C2H3NO/c1-7-5-10(9(3)18-12(15)13-4)11(14(16)17)6-8(7)2;1-3-2-4/h5-6,9H,1-4H3,(H,13,15);1H3.
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane?
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane has a molecular weight of 309.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate;methylimino(oxo)methane is sourced from PubChem (CID 91492158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).