cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone

C24H22N4O6 — CID 161260836

IUPACcyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc([N+](=O)[O-])c1.N#CC1CC1.O=[N+]([O-])c1cccc(-c2cnc(C3CC3)o2)c1
InChIInChI=1S/C12H10N2O3.C8H7NO3.C4H5N/c15-14(16)10-3-1-2-9(6-10)11-7-13-12(17-11)8-4-5-8;1-6(10)7-3-2-4-8(5-7)9(11)12;5-3-4-1-2-4/h1-3,6-8H,4-5H2;2-5H,1H3;4H,1-2H2
InChIKeyVCNICYOXABBLLI-UHFFFAOYSA-N
MW462.46 g/mol
LogP5.84
Rot. Bonds5

About cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone

cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone (PubChem CID 161260836) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Namecyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone
PubChem CID161260836
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Namecyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc([N+](=O)[O-])c1.N#CC1CC1.O=[N+]([O-])c1cccc(-c2cnc(C3CC3)o2)c1
InChIInChI=1S/C12H10N2O3.C8H7NO3.C4H5N/c15-14(16)10-3-1-2-9(6-10)11-7-13-12(17-11)8-4-5-8;1-6(10)7-3-2-4-8(5-7)9(11)12;5-3-4-1-2-4/h1-3,6-8H,4-5H2;2-5H,1H3;4H,1-2H2
InChIKeyVCNICYOXABBLLI-UHFFFAOYSA-N
XLogP5.84
TPSA153.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;1-(3-nitrophenyl)ethanone
CID 178118881
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
4-cyano-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 60971014
N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine
CID 134132311

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone?
The IUPAC name of cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone (CID 161260836) is cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone.
What is the SMILES notation for cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone?
The canonical SMILES for cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone is CC(=O)c1cccc([N+](=O)[O-])c1.N#CC1CC1.O=[N+]([O-])c1cccc(-c2cnc(C3CC3)o2)c1.
What is the InChIKey of cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone?
The InChIKey is VCNICYOXABBLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3.C8H7NO3.C4H5N/c15-14(16)10-3-1-2-9(6-10)11-7-13-12(17-11)8-4-5-8;1-6(10)7-3-2-4-8(5-7)9(11)12;5-3-4-1-2-4/h1-3,6-8H,4-5H2;2-5H,1H3;4H,1-2H2.
What are the key properties of cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone?
cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone has a molecular weight of 462.46 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 161260836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).