(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate

C13H12N2O6 — CID 67423101

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
SMILESCc1noc(C)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O6/c1-8-12(9(2)21-14-8)7-19-13(16)20-11-5-3-10(4-6-11)15(17)18/h3-6H,7H2,1-2H3
InChIKeyZZYHOJHJLCCLLY-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.92
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate (PubChem CID 67423101) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
PubChem CID67423101
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
SMILESCc1noc(C)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O6/c1-8-12(9(2)21-14-8)7-19-13(16)20-11-5-3-10(4-6-11)15(17)18/h3-6H,7H2,1-2H3
InChIKeyZZYHOJHJLCCLLY-UHFFFAOYSA-N
XLogP2.92
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.92
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
CID 154996526
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate
CID 163282766
(4-nitrophenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3524806
3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole
CID 47084862
3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 155165477
bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
CID 159687066
propan-2-yl (1S,3R,5R,6S)-5-[[6-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]bicyclo[4.1.0]heptane-3-carboxylate
CID 155745626
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate
CID 178080051
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 7965685

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate (CID 67423101) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate is Cc1noc(C)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate?
The InChIKey is ZZYHOJHJLCCLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-8-12(9(2)21-14-8)7-19-13(16)20-11-5-3-10(4-6-11)15(17)18/h3-6H,7H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate has a molecular weight of 292.25 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 67423101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).