tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene

C13H16N2O4 — CID 174723133

IUPACtert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1cccc2c1N1CC21
InChIInChI=1S/C8H6N2O2.C5H10O2/c11-10(12)6-3-1-2-5-7-4-9(7)8(5)6;1-5(2,3)7-4-6/h1-3,7H,4H2;4H,1-3H3
InChIKeyHOOYMCDPFVTQAH-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene

tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene (PubChem CID 174723133) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene.

Molecular Properties

Compound Nametert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene
PubChem CID174723133
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nametert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1cccc2c1N1CC21
InChIInChI=1S/C8H6N2O2.C5H10O2/c11-10(12)6-3-1-2-5-7-4-9(7)8(5)6;1-5(2,3)7-4-6/h1-3,7H,4H2;4H,1-3H3
InChIKeyHOOYMCDPFVTQAH-UHFFFAOYSA-N
XLogP2.43
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-chloro-1-(2-nitrophenyl)ethyl] formate
CID 54069699
2-(1-chloro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
CID 174892679
2-(1-fluoro-7-nitro-2,3-dihydroindol-3-yl)-2-oxoacetaldehyde
CID 174892254
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile
CID 174965302
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)pyrrolidine
CID 133357599
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518
tert-butyl formate;(3R)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine
CID 174819152
tert-butyl formate;1-methyl-3-nitrocyclobutane
CID 156795992
tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 171061967
tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 174586622
(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810573

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene?
The IUPAC name of tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene (CID 174723133) is tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene.
What is the SMILES notation for tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene?
The canonical SMILES for tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene is CC(C)(C)OC=O.O=[N+]([O-])c1cccc2c1N1CC21.
What is the InChIKey of tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene?
The InChIKey is HOOYMCDPFVTQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2.C5H10O2/c11-10(12)6-3-1-2-5-7-4-9(7)8(5)6;1-5(2,3)7-4-6/h1-3,7H,4H2;4H,1-3H3.
What are the key properties of tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene?
tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene has a molecular weight of 264.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene is sourced from PubChem (CID 174723133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).