ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate

C11H13N3O6 — CID 23335980

IUPACethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
SMILESCCOC(=O)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-4-20-11(15)12-9-8(13(16)17)5-6(2)7(3)10(9)14(18)19/h5H,4H2,1-3H3,(H,12,15)
InChIKeyXRKKKYJICJMMEM-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.69
Rot. Bonds4

About ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate

ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate (PubChem CID 23335980) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate.

Molecular Properties

Compound Nameethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
PubChem CID23335980
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Nameethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
SMILESCCOC(=O)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-4-20-11(15)12-9-8(13(16)17)5-6(2)7(3)10(9)14(18)19/h5H,4H2,1-3H3,(H,12,15)
InChIKeyXRKKKYJICJMMEM-UHFFFAOYSA-N
XLogP2.69
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 134109429
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate
CID 14690250
ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
CID 18315089
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate?
The IUPAC name of ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate (CID 23335980) is ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate.
What is the SMILES notation for ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate?
The canonical SMILES for ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate is CCOC(=O)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate?
The InChIKey is XRKKKYJICJMMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-4-20-11(15)12-9-8(13(16)17)5-6(2)7(3)10(9)14(18)19/h5H,4H2,1-3H3,(H,12,15).
What are the key properties of ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate?
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate has a molecular weight of 283.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate is sourced from PubChem (CID 23335980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).