(4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C17H22N2O3 — CID 3150901

IUPAC(4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H22N2O3/c1-16(2)8-14-9-17(3,10-16)11-18(14)15(20)12-4-6-13(7-5-12)19(21)22/h4-7,14H,8-11H2,1-3H3
InChIKeyJCIJVASDCBGDOI-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.64
Rot. Bonds2

About (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

(4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3150901) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID3150901
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H22N2O3/c1-16(2)8-14-9-17(3,10-16)11-18(14)15(20)12-4-6-13(7-5-12)19(21)22/h4-7,14H,8-11H2,1-3H3
InChIKeyJCIJVASDCBGDOI-UHFFFAOYSA-N
XLogP3.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.64
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

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CID 777811
N-Methyl-2-(4-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10248394
(4-Nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 17464868
N-[3-(benzylmethylamino)propyl]-4-nitrobenzamide
CID 27148262
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CID 221835

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 3150901) is (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is JCIJVASDCBGDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-16(2)8-14-9-17(3,10-16)11-18(14)15(20)12-4-6-13(7-5-12)19(21)22/h4-7,14H,8-11H2,1-3H3.
What are the key properties of (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 302.37 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3150901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).