[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone

C18H20N2O3 — CID 789502

IUPAC[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone
SMILESC=CC[C@H]1CC=C[C@H](CC=C)N1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O3/c1-3-8-14-10-7-11-15(9-4-2)19(14)18(21)16-12-5-6-13-17(16)20(22)23/h3-7,10,12-15H,1-2,8-9,11H2/t14-,15-/m0/s1
InChIKeyNFAXFQGMLZCARZ-GJZGRUSLSA-N
MW312.37 g/mol
LogP3.89
Rot. Bonds6

About [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone

[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 789502) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone
PubChem CID789502
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone
SMILESC=CC[C@H]1CC=C[C@H](CC=C)N1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O3/c1-3-8-14-10-7-11-15(9-4-2)19(14)18(21)16-12-5-6-13-17(16)20(22)23/h3-7,10,12-15H,1-2,8-9,11H2/t14-,15-/m0/s1
InChIKeyNFAXFQGMLZCARZ-GJZGRUSLSA-N
XLogP3.89
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone (CID 789502) is [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone is C=CC[C@H]1CC=C[C@H](CC=C)N1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is NFAXFQGMLZCARZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-8-14-10-7-11-15(9-4-2)19(14)18(21)16-12-5-6-13-17(16)20(22)23/h3-7,10,12-15H,1-2,8-9,11H2/t14-,15-/m0/s1.
What are the key properties of [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone?
[(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 312.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 789502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).