(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone

C13H8Cl2N2O4 — CID 54247454

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone
SMILESO=C(c1cnoc1C1CC1)c1ccc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N2O4/c14-9-4-3-7(11(10(9)15)17(19)20)12(18)8-5-16-21-13(8)6-1-2-6/h3-6H,1-2H2
InChIKeyQUGSPJQISVEMMS-UHFFFAOYSA-N
MW327.12 g/mol
LogP4.00
Rot. Bonds4

About (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone (PubChem CID 54247454) has the molecular formula C13H8Cl2N2O4 and a molecular weight of 327.12 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone
PubChem CID54247454
Molecular FormulaC13H8Cl2N2O4
Molecular Weight327.12 g/mol
Exact Mass325.99
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone
SMILESO=C(c1cnoc1C1CC1)c1ccc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H8Cl2N2O4/c14-9-4-3-7(11(10(9)15)17(19)20)12(18)8-5-16-21-13(8)6-1-2-6/h3-6H,1-2H2
InChIKeyQUGSPJQISVEMMS-UHFFFAOYSA-N
XLogP4.00
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 54.00
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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Related Compounds

(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
[2-chloro-4-(difluoromethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54224083
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
[4-chloro-2-(3-chlorophenyl)sulfanylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18953307
5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
CID 14819893
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 22620945
[2-chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950261
butyl N-[2,3-dichloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylcarbamate
CID 23303124
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687
propan-2-yl 6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylbenzoate
CID 54427215
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621084

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone (CID 54247454) is (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone is O=C(c1cnoc1C1CC1)c1ccc(Cl)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone?
The InChIKey is QUGSPJQISVEMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O4/c14-9-4-3-7(11(10(9)15)17(19)20)12(18)8-5-16-21-13(8)6-1-2-6/h3-6H,1-2H2.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone has a molecular weight of 327.12 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone is sourced from PubChem (CID 54247454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).