[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate

C16H12N2O5 — CID 130348083

IUPAC[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate
SMILESO=C(OCc1cc(-c2ccc([N+](=O)[O-])cc2)no1)C1C=CC=C1
InChIInChI=1S/C16H12N2O5/c19-16(12-3-1-2-4-12)22-10-14-9-15(17-23-14)11-5-7-13(8-6-11)18(20)21/h1-9,12H,10H2
InChIKeyQLRBERGTUHGOAV-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.04
Rot. Bonds5

About [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate

[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate (PubChem CID 130348083) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate
PubChem CID130348083
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate
SMILESO=C(OCc1cc(-c2ccc([N+](=O)[O-])cc2)no1)C1C=CC=C1
InChIInChI=1S/C16H12N2O5/c19-16(12-3-1-2-4-12)22-10-14-9-15(17-23-14)11-5-7-13(8-6-11)18(20)21/h1-9,12H,10H2
InChIKeyQLRBERGTUHGOAV-UHFFFAOYSA-N
XLogP3.04
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate
CID 130347864
5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 141299121
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
6-ethyl-5-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methoxy]pyrimidine-2,4-diamine
CID 126722711
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 16961243
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
1-[3-(4-aminophenyl)-1,2-oxazol-5-yl]-2-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]ethane-1,2-diol
CID 68757332
bis([3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl cyclopentanecarboxylate);[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl cyclopentanecarboxylate;tris([3-(4-bromophenyl)-1,2-oxazol-5-yl]methyl cyclopentanecarboxylate);iron;bis([3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopentanecarboxylate);bis(N-[(3-phenyl-1,2-oxazol-5-yl)methyl]cyclopentanecarboxamide)
CID 162301001
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892996
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate (CID 130348083) is [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate is O=C(OCc1cc(-c2ccc([N+](=O)[O-])cc2)no1)C1C=CC=C1.
What is the InChIKey of [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is QLRBERGTUHGOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-16(12-3-1-2-4-12)22-10-14-9-15(17-23-14)11-5-7-13(8-6-11)18(20)21/h1-9,12H,10H2.
What are the key properties of [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate?
[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 130348083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).