tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate

C13H18N4O6 — CID 86632919

IUPACtert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O6/c1-13(2,3)23-12(18)15-8-7-14-11-9(16(19)20)5-4-6-10(11)17(21)22/h4-6,14H,7-8H2,1-3H3,(H,15,18)
InChIKeyJSOZXGWKQKVNOQ-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.44
Rot. Bonds6

About tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate

tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate (PubChem CID 86632919) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
PubChem CID86632919
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Nametert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O6/c1-13(2,3)23-12(18)15-8-7-14-11-9(16(19)20)5-4-6-10(11)17(21)22/h4-6,14H,7-8H2,1-3H3,(H,15,18)
InChIKeyJSOZXGWKQKVNOQ-UHFFFAOYSA-N
XLogP2.44
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate (CID 86632919) is tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate?
The InChIKey is JSOZXGWKQKVNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O6/c1-13(2,3)23-12(18)15-8-7-14-11-9(16(19)20)5-4-6-10(11)17(21)22/h4-6,14H,7-8H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate?
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate has a molecular weight of 326.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate is sourced from PubChem (CID 86632919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).