(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate

C11H11NO6 — CID 155676835

IUPAC(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
SMILESCC1COC1OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO6/c1-7-6-16-10(7)18-11(13)17-9-4-2-8(3-5-9)12(14)15/h2-5,7,10H,6H2,1H3
InChIKeyFSCZXVVMXNQKEQ-UHFFFAOYSA-N
MW253.21 g/mol
LogP2.10
Rot. Bonds3

About (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate

(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate (PubChem CID 155676835) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
PubChem CID155676835
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
SMILESCC1COC1OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO6/c1-7-6-16-10(7)18-11(13)17-9-4-2-8(3-5-9)12(14)15/h2-5,7,10H,6H2,1H3
InChIKeyFSCZXVVMXNQKEQ-UHFFFAOYSA-N
XLogP2.10
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 52.10
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
CID 118521052
[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
CID 75586931
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
CID 166546045
[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 122212294
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
CID 130304770
[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate
CID 73292703
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate?
The IUPAC name of (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate (CID 155676835) is (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate.
What is the SMILES notation for (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate?
The canonical SMILES for (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate is CC1COC1OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate?
The InChIKey is FSCZXVVMXNQKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-7-6-16-10(7)18-11(13)17-9-4-2-8(3-5-9)12(14)15/h2-5,7,10H,6H2,1H3.
What are the key properties of (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate?
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate has a molecular weight of 253.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-2-yl) (4-nitrophenyl) carbonate is sourced from PubChem (CID 155676835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).