ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate

C13H20N2O4 — CID 142127917

IUPACethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate
SMILESCC.CCc1ccc([N+](=O)[O-])c(COC(=O)NC)c1
InChIInChI=1S/C11H14N2O4.C2H6/c1-3-8-4-5-10(13(15)16)9(6-8)7-17-11(14)12-2;1-2/h4-6H,3,7H2,1-2H3,(H,12,14);1-2H3
InChIKeyKPBUTJIGNRULSA-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.04
Rot. Bonds4

About ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate

ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate (PubChem CID 142127917) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate.

Molecular Properties

Compound Nameethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate
PubChem CID142127917
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate
SMILESCC.CCc1ccc([N+](=O)[O-])c(COC(=O)NC)c1
InChIInChI=1S/C11H14N2O4.C2H6/c1-3-8-4-5-10(13(15)16)9(6-8)7-17-11(14)12-2;1-2/h4-6H,3,7H2,1-2H3,(H,12,14);1-2H3
InChIKeyKPBUTJIGNRULSA-UHFFFAOYSA-N
XLogP3.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.04
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'}

Analyze ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
(3-ethyl-4-nitrophenyl)methanamine
CID 168908904
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239
(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
CID 87266412
(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
CID 87975197
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
3-ethyl-4-nitrobenzamide
CID 67525718
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
CID 174467122
(3,4-dinitrophenyl)methyl acetate
CID 152629976
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
4-ethyl-2-methylsulfanyl-1-nitrobenzene
CID 91881019
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552

Frequently Asked Questions

What is the IUPAC name of ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate?
The IUPAC name of ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate (CID 142127917) is ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate.
What is the SMILES notation for ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate?
The canonical SMILES for ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate is CC.CCc1ccc([N+](=O)[O-])c(COC(=O)NC)c1.
What is the InChIKey of ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate?
The InChIKey is KPBUTJIGNRULSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4.C2H6/c1-3-8-4-5-10(13(15)16)9(6-8)7-17-11(14)12-2;1-2/h4-6H,3,7H2,1-2H3,(H,12,14);1-2H3.
What are the key properties of ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate?
ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate has a molecular weight of 268.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5-ethyl-2-nitrophenyl)methyl N-methylcarbamate is sourced from PubChem (CID 142127917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).