1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one

C17H19NO4 — CID 85197093

IUPAC1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(C(=O)c3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C
InChIInChI=1S/C17H19NO4/c1-16(2)12-8-9-17(16,3)15(20)13(12)14(19)10-4-6-11(7-5-10)18(21)22/h4-7,12-13H,8-9H2,1-3H3
InChIKeyAFJMPHQFVAFPQI-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.42
Rot. Bonds3

About 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 85197093) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one
PubChem CID85197093
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(C(=O)c3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C
InChIInChI=1S/C17H19NO4/c1-16(2)12-8-9-17(16,3)15(20)13(12)14(19)10-4-6-11(7-5-10)18(21)22/h4-7,12-13H,8-9H2,1-3H3
InChIKeyAFJMPHQFVAFPQI-UHFFFAOYSA-N
XLogP3.42
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one
CID 99992362
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353
1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one
CID 102347570
5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
CID 788372
(1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
CID 98059088
2-oxo-2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98055508
(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98546550
(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone
CID 90800279
[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate
CID 163138183
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one (CID 85197093) is 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one is CC12CCC(C(C(=O)c3ccc([N+](=O)[O-])cc3)C1=O)C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is AFJMPHQFVAFPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-16(2)12-8-9-17(16,3)15(20)13(12)14(19)10-4-6-11(7-5-10)18(21)22/h4-7,12-13H,8-9H2,1-3H3.
What are the key properties of 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 301.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 85197093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).