(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate

C18H12N2O7 — CID 18194096

IUPAC(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1coc(-c2ccccc2)n1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H12N2O7/c21-18(13-6-15-16(27-10-26-15)7-14(13)20(22)23)25-9-12-8-24-17(19-12)11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyRCUHDDVEPNJFBX-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.34
Rot. Bonds5

About (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate

(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18194096) has the molecular formula C18H12N2O7 and a molecular weight of 368.30 g/mol. Its IUPAC name is (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18194096
Molecular FormulaC18H12N2O7
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1coc(-c2ccccc2)n1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H12N2O7/c21-18(13-6-15-16(27-10-26-15)7-14(13)20(22)23)25-9-12-8-24-17(19-12)11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyRCUHDDVEPNJFBX-UHFFFAOYSA-N
XLogP3.34
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.34
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

(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
CID 18126093
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylfuran-3-carboxylate
CID 18197445
(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310470
(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 18085109
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8561749
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylsulfanylbenzoate
CID 18085090
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 16508797
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
(3-methylquinoxalin-2-yl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 18192272
(2-phenyl-1,3-oxazol-4-yl)methyl 1-methyl-3-pyridin-4-ylpyrazole-4-carboxylate
CID 166222394
(2-phenyl-1,3-oxazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 32925580

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18194096) is (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate is O=C(OCc1coc(-c2ccccc2)n1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is RCUHDDVEPNJFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O7/c21-18(13-6-15-16(27-10-26-15)7-14(13)20(22)23)25-9-12-8-24-17(19-12)11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 368.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18194096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).