(4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C12H9N3O3S — CID 7090616

IUPAC(4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(=O)C[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O3S/c13-6-9-8(5-11(16)14-12(9)19)7-3-1-2-4-10(7)15(17)18/h1-4,8,19H,5H2,(H,14,16)/t8-/m0/s1
InChIKeyNJMGOOIYUKNCMU-QMMMGPOBSA-N
MW275.29 g/mol
LogP1.86
Rot. Bonds2

About (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

(4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 7090616) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID7090616
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name(4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(=O)C[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O3S/c13-6-9-8(5-11(16)14-12(9)19)7-3-1-2-4-10(7)15(17)18/h1-4,8,19H,5H2,(H,14,16)/t8-/m0/s1
InChIKeyNJMGOOIYUKNCMU-QMMMGPOBSA-N
XLogP1.86
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 789546
(4S)-4-(2-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydropyran-5-carbonitrile
CID 122389105
(4S)-4-(furan-2-yl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7128627
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733
(4S)-4-(4-methoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 915496
2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
CID 51056763
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 760038
4-(2-nitrophenyl)-8-phenyl-1,3,4,6-tetrahydropyrido[2,3-d]pyridazine-2,5-dione
CID 10737340
(8R)-3-cyclohexyl-8-(2-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 28771440
6-methoxy-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11437239
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063
cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412596

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 7090616) is (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(S)NC(=O)C[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is NJMGOOIYUKNCMU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-6-9-8(5-11(16)14-12(9)19)7-3-1-2-4-10(7)15(17)18/h1-4,8,19H,5H2,(H,14,16)/t8-/m0/s1.
What are the key properties of (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 275.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-nitrophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 7090616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).