[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate

C18H13BrN2O6 — CID 154996526

IUPAC[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
SMILESCc1noc(-c2ccc(Br)cc2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13BrN2O6/c1-11-16(17(27-20-11)12-2-4-13(19)5-3-12)10-25-18(22)26-15-8-6-14(7-9-15)21(23)24/h2-9H,10H2,1H3
InChIKeyZPRPHLZRGVEONS-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.04
Rot. Bonds5

About [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate

[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate (PubChem CID 154996526) has the molecular formula C18H13BrN2O6 and a molecular weight of 433.21 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
PubChem CID154996526
Molecular FormulaC18H13BrN2O6
Molecular Weight433.21 g/mol
Exact Mass432.00
IUPAC Name[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate
SMILESCc1noc(-c2ccc(Br)cc2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13BrN2O6/c1-11-16(17(27-20-11)12-2-4-13(19)5-3-12)10-25-18(22)26-15-8-6-14(7-9-15)21(23)24/h2-9H,10H2,1H3
InChIKeyZPRPHLZRGVEONS-UHFFFAOYSA-N
XLogP5.04
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.04
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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
ethyl 2-[4-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]phenoxy]bicyclo[4.1.0]heptane-7-carboxylate
CID 163282766
bis[2-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-4-nitrophenyl] carbonate
CID 154637272
3-[5-[3-methyl-4-[(4-nitrophenoxy)carbonyloxymethyl]-1,2-oxazol-5-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid
CID 155165477
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
(2-methyl-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
CID 18759172
[5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methyl-1,2-oxazol-4-yl]methyl hydrogen carbonate
CID 162350991
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
CID 159687066
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
(4-nitrophenyl) N-[(4-bromophenyl)methoxy]carbamate
CID 141294048

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate (CID 154996526) is [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate is Cc1noc(-c2ccc(Br)cc2)c1COC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate?
The InChIKey is ZPRPHLZRGVEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O6/c1-11-16(17(27-20-11)12-2-4-13(19)5-3-12)10-25-18(22)26-15-8-6-14(7-9-15)21(23)24/h2-9H,10H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate?
[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate has a molecular weight of 433.21 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 154996526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).