(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile

C18H12N2O4 — CID 122389105

IUPAC(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)OC(=O)C[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12N2O4/c19-11-15-14(13-8-4-5-9-16(13)20(22)23)10-17(21)24-18(15)12-6-2-1-3-7-12/h1-9,14H,10H2/t14-/m0/s1
InChIKeyWGKVDZDELXNGIM-AWEZNQCLSA-N
MW320.30 g/mol
LogP3.56
Rot. Bonds3

About (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile

(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile (PubChem CID 122389105) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile
PubChem CID122389105
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)OC(=O)C[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12N2O4/c19-11-15-14(13-8-4-5-9-16(13)20(22)23)10-17(21)24-18(15)12-6-2-1-3-7-12/h1-9,14H,10H2/t14-/m0/s1
InChIKeyWGKVDZDELXNGIM-AWEZNQCLSA-N
XLogP3.56
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile?
The IUPAC name of (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile (CID 122389105) is (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile.
What is the SMILES notation for (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile?
The canonical SMILES for (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile is N#CC1=C(c2ccccc2)OC(=O)C[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile?
The InChIKey is WGKVDZDELXNGIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12N2O4/c19-11-15-14(13-8-4-5-9-16(13)20(22)23)10-17(21)24-18(15)12-6-2-1-3-7-12/h1-9,14H,10H2/t14-/m0/s1.
What are the key properties of (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile?
(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile has a molecular weight of 320.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile is sourced from PubChem (CID 122389105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).