3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C14H15NO2 — CID 66686342

IUPAC3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCC(C)C1=CC2CC1c1c2cccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO2/c1-8(2)11-6-9-7-12(11)14-10(9)4-3-5-13(14)15(16)17/h3-6,8-9,12H,7H2,1-2H3
InChIKeyVMGDJFFEGYWMCU-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.76
Rot. Bonds2

About 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 66686342) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID66686342
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCC(C)C1=CC2CC1c1c2cccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO2/c1-8(2)11-6-9-7-12(11)14-10(9)4-3-5-13(14)15(16)17/h3-6,8-9,12H,7H2,1-2H3
InChIKeyVMGDJFFEGYWMCU-UHFFFAOYSA-N
XLogP3.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(1R,8R)-3-nitrotricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 98154020
11-(difluoromethylidene)-3-nitrotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 16679384
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
(3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole
CID 124680905
12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene
CID 70892337
3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
CID 23660787
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
2-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 14571110
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol
CID 66396989
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024

Frequently Asked Questions

What is the IUPAC name of 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 66686342) is 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is CC(C)C1=CC2CC1c1c2cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is VMGDJFFEGYWMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-8(2)11-6-9-7-12(11)14-10(9)4-3-5-13(14)15(16)17/h3-6,8-9,12H,7H2,1-2H3.
What are the key properties of 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 229.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 66686342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).