(3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran

C14H15NO3 — CID 164681477

IUPAC(3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran
SMILESC=C(C)[C@@H]1COCC([N+](=O)[O-])=C1c1ccccc1
InChIInChI=1S/C14H15NO3/c1-10(2)12-8-18-9-13(15(16)17)14(12)11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3/t12-/m0/s1
InChIKeyIBVZYXNFSZRNBH-LBPRGKRZSA-N
MW245.28 g/mol
LogP2.90
Rot. Bonds3

About (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran

(3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran (PubChem CID 164681477) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran
PubChem CID164681477
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran
SMILESC=C(C)[C@@H]1COCC([N+](=O)[O-])=C1c1ccccc1
InChIInChI=1S/C14H15NO3/c1-10(2)12-8-18-9-13(15(16)17)14(12)11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3/t12-/m0/s1
InChIKeyIBVZYXNFSZRNBH-LBPRGKRZSA-N
XLogP2.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.90
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 (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran?
The IUPAC name of (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran (CID 164681477) is (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran?
The canonical SMILES for (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran is C=C(C)[C@@H]1COCC([N+](=O)[O-])=C1c1ccccc1.
What is the InChIKey of (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran?
The InChIKey is IBVZYXNFSZRNBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(2)12-8-18-9-13(15(16)17)14(12)11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3/t12-/m0/s1.
What are the key properties of (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran?
(3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran has a molecular weight of 245.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 164681477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).