tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate

C15H18N2O4 — CID 70842395

IUPACtert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H18N2O4/c1-15(2,3)21-14(18)16-12-6-7-13(16)11-8-9(17(19)20)4-5-10(11)12/h4-5,8,12-13H,6-7H2,1-3H3
InChIKeyQISHSLGQRNLFBK-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate

tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate (PubChem CID 70842395) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
PubChem CID70842395
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nametert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C15H18N2O4/c1-15(2,3)21-14(18)16-12-6-7-13(16)11-8-9(17(19)20)4-5-10(11)12/h4-5,8,12-13H,6-7H2,1-3H3
InChIKeyQISHSLGQRNLFBK-UHFFFAOYSA-N
XLogP3.72
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
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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Related Compounds

(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91100420
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970763
tert-butyl 5-cyclopropyl-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167248240
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl N-[(1S,2S)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 67280728
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate (CID 70842395) is tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate is CC(C)(C)OC(=O)N1C2CCC1c1cc([N+](=O)[O-])ccc12.
What is the InChIKey of tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is QISHSLGQRNLFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,3)21-14(18)16-12-6-7-13(16)11-8-9(17(19)20)4-5-10(11)12/h4-5,8,12-13H,6-7H2,1-3H3.
What are the key properties of tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate?
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 70842395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).