(1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile

C25H16N4O4 — CID 24773416

IUPAC(1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2nnc(-c3ccccc3)o2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H16N4O4/c26-15-25(24-28-27-23(33-24)18-9-5-2-6-10-18)20(16-11-13-19(14-12-16)29(31)32)21(25)22(30)17-7-3-1-4-8-17/h1-14,20-21H/t20-,21+,25+/m1/s1
InChIKeyFLLDVXZMSGPSNP-CZSZKKDXSA-N
MW436.43 g/mol
LogP4.70
Rot. Bonds6

About (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile

(1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile (PubChem CID 24773416) has the molecular formula C25H16N4O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile
PubChem CID24773416
Molecular FormulaC25H16N4O4
Molecular Weight436.43 g/mol
Exact Mass436.12
IUPAC Name(1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2nnc(-c3ccccc3)o2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H16N4O4/c26-15-25(24-28-27-23(33-24)18-9-5-2-6-10-18)20(16-11-13-19(14-12-16)29(31)32)21(25)22(30)17-7-3-1-4-8-17/h1-14,20-21H/t20-,21+,25+/m1/s1
InChIKeyFLLDVXZMSGPSNP-CZSZKKDXSA-N
XLogP4.70
TPSA122.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile?
The IUPAC name of (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile (CID 24773416) is (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile is N#C[C@@]1(c2nnc(-c3ccccc3)o2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile?
The InChIKey is FLLDVXZMSGPSNP-CZSZKKDXSA-N. The full InChI is InChI=1S/C25H16N4O4/c26-15-25(24-28-27-23(33-24)18-9-5-2-6-10-18)20(16-11-13-19(14-12-16)29(31)32)21(25)22(30)17-7-3-1-4-8-17/h1-14,20-21H/t20-,21+,25+/m1/s1.
What are the key properties of (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile?
(1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile has a molecular weight of 436.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-benzoyl-3-(4-nitrophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 24773416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).