(2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran

C12H13NO3 — CID 12023487

IUPAC(2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran
SMILESC[C@H]1CC=C[C@@H](c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C12H13NO3/c1-9-3-2-4-12(16-9)10-5-7-11(8-6-10)13(14)15/h2,4-9,12H,3H2,1H3/t9-,12-/m0/s1
InChIKeyHVQGLKMCXQRPIT-CABZTGNLSA-N
MW219.24 g/mol
LogP3.00
Rot. Bonds2

About (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran

(2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran (PubChem CID 12023487) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran
PubChem CID12023487
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran
SMILESC[C@H]1CC=C[C@@H](c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C12H13NO3/c1-9-3-2-4-12(16-9)10-5-7-11(8-6-10)13(14)15/h2,4-9,12H,3H2,1H3/t9-,12-/m0/s1
InChIKeyHVQGLKMCXQRPIT-CABZTGNLSA-N
XLogP3.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 53.00
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'}

Analyze (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Nitrobenzyl alcohol
CID 69275
Hydroxylamine, O-((4-nitrophenyl)methyl)-, hydrochloride (1:1)
CID 74967
Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
(R)-2-(4-Nitrophenyl)oxirane
CID 1237170
2-(4-Nitrophenyl)oxirane
CID 92228
1-(4-Nitrophenyl)glycerol
CID 102764
(1S)-1-(4-nitrophenyl)ethan-1-ol
CID 9815318
4-Nitrobenzyl phenyl ether
CID 99674
Methyl 4-nitrobenzyl ether
CID 316176
4-Nitrobenzyl chloroformate
CID 78205
4-ethyl-2-(4-nitrophenyl)-4H-3,1-benzoxazine
CID 3650338
p-Nitrobenzyl butyrate
CID 147605

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The IUPAC name of (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran (CID 12023487) is (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran is C[C@H]1CC=C[C@@H](c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
The InChIKey is HVQGLKMCXQRPIT-CABZTGNLSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9-3-2-4-12(16-9)10-5-7-11(8-6-10)13(14)15/h2,4-9,12H,3H2,1H3/t9-,12-/m0/s1.
What are the key properties of (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran?
(2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran has a molecular weight of 219.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 12023487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).