4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C14H13NO2 — CID 68601247

IUPAC4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCC(C)=C1C2C=CC1c1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H13NO2/c1-8(2)14-11-5-6-12(14)13-7-9(15(16)17)3-4-10(11)13/h3-7,11-12H,1-2H3
InChIKeyJGQKCJIWZJRFRE-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.68
Rot. Bonds1

About 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 68601247) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID68601247
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCC(C)=C1C2C=CC1c1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H13NO2/c1-8(2)14-11-5-6-12(14)13-7-9(15(16)17)3-4-10(11)13/h3-7,11-12H,1-2H3
InChIKeyJGQKCJIWZJRFRE-UHFFFAOYSA-N
XLogP3.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.68
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'}

Analyze 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol
CID 45093035
4-nitro-12-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 91132080
(1S,2S,6S,7S)-4-(2-methyl-5-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306127
(1S,2R,6S,7S)-4-(2-methyl-5-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575637
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
2-cyclopropyl-4-nitrophenol
CID 58858109
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
6-nitro-3,4-dihydro-2H-thiochromen-4-ol
CID 130137681
methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane
CID 126615200

Frequently Asked Questions

What is the IUPAC name of 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 68601247) is 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is CC(C)=C1C2C=CC1c1cc([N+](=O)[O-])ccc12.
What is the InChIKey of 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is JGQKCJIWZJRFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-8(2)14-11-5-6-12(14)13-7-9(15(16)17)3-4-10(11)13/h3-7,11-12H,1-2H3.
What are the key properties of 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 227.26 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 68601247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).