1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate

C12H16N2O4 — CID 18739844

IUPAC1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate
SMILESCNC(=O)OC(C)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-7-5-10(9(3)18-12(15)13-4)11(14(16)17)6-8(7)2/h5-6,9H,1-4H3,(H,13,15)
InChIKeyKTEQLZIURJKVNT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.63
Rot. Bonds3

About 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate

1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate (PubChem CID 18739844) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate
PubChem CID18739844
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate
SMILESCNC(=O)OC(C)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-7-5-10(9(3)18-12(15)13-4)11(14(16)17)6-8(7)2/h5-6,9H,1-4H3,(H,13,15)
InChIKeyKTEQLZIURJKVNT-UHFFFAOYSA-N
XLogP2.63
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate (CID 18739844) is 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate is 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?
The InChIKey is KTEQLZIURJKVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-5-10(9(3)18-12(15)13-4)11(14(16)17)6-8(7)2/h5-6,9H,1-4H3,(H,13,15).
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate?
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate has a molecular weight of 252.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-methylcarbamate is sourced from PubChem (CID 18739844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).