7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one

C17H19NO3 — CID 54240534

IUPAC7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(C(=Cc1ccccc1)[N+](=O)[O-])C(=O)C2
InChIInChI=1S/C17H19NO3/c1-16(2)13-8-9-17(16,15(19)11-13)14(18(20)21)10-12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3
InChIKeyQPRJWBGPTPBJFK-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.70
Rot. Bonds3

About 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 54240534) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one
PubChem CID54240534
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(C(=Cc1ccccc1)[N+](=O)[O-])C(=O)C2
InChIInChI=1S/C17H19NO3/c1-16(2)13-8-9-17(16,15(19)11-13)14(18(20)21)10-12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3
InChIKeyQPRJWBGPTPBJFK-UHFFFAOYSA-N
XLogP3.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-2-phenylethenyl]-trimethylazanium
CID 54524288
phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 18834306
7,7-dimethyl-N'-(2-nitrobenzoyl)-2-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 18834279
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
N-ethyl-7,7-dimethyl-2-oxo-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 18834295
N-(2-bromophenyl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834254
[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene
CID 101168619
methyl (E)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylidene]-3-methyl-4-phenylbut-3-enoate
CID 88643387
N,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 102547267
(1S,4R)-7,7-dimethyl-N,2-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 102244184
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one (CID 54240534) is 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(C(=Cc1ccccc1)[N+](=O)[O-])C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is QPRJWBGPTPBJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-16(2)13-8-9-17(16,15(19)11-13)14(18(20)21)10-12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 285.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(1-nitro-2-phenylethenyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 54240534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).