(4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone

C17H20N2O4 — CID 98476819

IUPAC(4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone
SMILESCC1(C)O[C@@]2(C)CC[C@H]1[C@@H]1[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O4/c1-16(2)12-8-9-17(3,23-16)14-13(12)18(14)15(20)10-4-6-11(7-5-10)19(21)22/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14-,17-,18?/m0/s1
InChIKeyWKHNLBMOCOAPPQ-XPXSQLCNSA-N
MW316.36 g/mol
LogP2.77
Rot. Bonds2

About (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone

(4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone (PubChem CID 98476819) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone
PubChem CID98476819
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone
SMILESCC1(C)O[C@@]2(C)CC[C@H]1[C@@H]1[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O4/c1-16(2)12-8-9-17(3,23-16)14-13(12)18(14)15(20)10-4-6-11(7-5-10)19(21)22/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14-,17-,18?/m0/s1
InChIKeyWKHNLBMOCOAPPQ-XPXSQLCNSA-N
XLogP2.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone (CID 98476819) is (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone is CC1(C)O[C@@]2(C)CC[C@H]1[C@@H]1[C@@H]2N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone?
The InChIKey is WKHNLBMOCOAPPQ-XPXSQLCNSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-16(2)12-8-9-17(3,23-16)14-13(12)18(14)15(20)10-4-6-11(7-5-10)19(21)22/h4-7,12-14H,8-9H2,1-3H3/t12-,13+,14-,17-,18?/m0/s1.
What are the key properties of (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone?
(4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone has a molecular weight of 316.36 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[(1S,2R,4S,5S)-5,7,7-trimethyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonan-3-yl]methanone is sourced from PubChem (CID 98476819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).