(3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile

C18H14N2O3 — CID 177475035

IUPAC(3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)OC[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C18H14N2O3/c19-11-15-17(13-7-3-1-4-8-13)16(20(21)22)12-23-18(15)14-9-5-2-6-10-14/h1-10,16-17H,12H2/t16-,17-/m1/s1
InChIKeyMDEUZLIAXIGHAD-IAGOWNOFSA-N
MW306.32 g/mol
LogP3.38
Rot. Bonds3

About (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile

(3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile (PubChem CID 177475035) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
PubChem CID177475035
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name(3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)OC[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C18H14N2O3/c19-11-15-17(13-7-3-1-4-8-13)16(20(21)22)12-23-18(15)14-9-5-2-6-10-14/h1-10,16-17H,12H2/t16-,17-/m1/s1
InChIKeyMDEUZLIAXIGHAD-IAGOWNOFSA-N
XLogP3.38
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.38
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The IUPAC name of (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile (CID 177475035) is (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile.
What is the SMILES notation for (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The canonical SMILES for (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile is N#CC1=C(c2ccccc2)OC[C@@H]([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The InChIKey is MDEUZLIAXIGHAD-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H14N2O3/c19-11-15-17(13-7-3-1-4-8-13)16(20(21)22)12-23-18(15)14-9-5-2-6-10-14/h1-10,16-17H,12H2/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
(3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile has a molecular weight of 306.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-nitro-4,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile is sourced from PubChem (CID 177475035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).