2-methylpropyl (7-oxophenoxazin-3-yl) carbonate

C17H15NO5 — CID 4126589

IUPAC2-methylpropyl (7-oxophenoxazin-3-yl) carbonate
SMILESCC(C)COC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C17H15NO5/c1-10(2)9-21-17(20)22-12-4-6-14-16(8-12)23-15-7-11(19)3-5-13(15)18-14/h3-8,10H,9H2,1-2H3
InChIKeyRVDFSVVDUVHHKE-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.46
Rot. Bonds3

About 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate

2-methylpropyl (7-oxophenoxazin-3-yl) carbonate (PubChem CID 4126589) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate.

Molecular Properties

Compound Name2-methylpropyl (7-oxophenoxazin-3-yl) carbonate
PubChem CID4126589
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-methylpropyl (7-oxophenoxazin-3-yl) carbonate
SMILESCC(C)COC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C17H15NO5/c1-10(2)9-21-17(20)22-12-4-6-14-16(8-12)23-15-7-11(19)3-5-13(15)18-14/h3-8,10H,9H2,1-2H3
InChIKeyRVDFSVVDUVHHKE-UHFFFAOYSA-N
XLogP3.46
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-oxophenoxazine-3-carboxamide
CID 67872147
disodium;(7-oxophenoxazin-3-yl) phosphate
CID 171379159
7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one
CID 177394677
methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
CID 176797652
[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate
CID 66588407
7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one
CID 56637859
7-chlorophenoxazin-3-one
CID 71114704
N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide
CID 97012026
7-[1-(7-oxophenoxazin-3-yl)oxy-2-pentoxyethyl]phenoxazin-3-one
CID 91028133
2-[(7-oxophenoxazin-3-yl)oxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 102224211
(7-oxophenoxazin-3-yl) N-[2-[[(2E)-cyclooct-2-en-1-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 177324205
7-(4-hydroxyanilino)phenoxazin-3-one;7-[4-(methoxymethoxy)anilino]phenoxazin-3-one
CID 157403825

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate?
The IUPAC name of 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate (CID 4126589) is 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate.
What is the SMILES notation for 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate?
The canonical SMILES for 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate is CC(C)COC(=O)Oc1ccc2nc3ccc(=O)cc-3oc2c1.
What is the InChIKey of 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate?
The InChIKey is RVDFSVVDUVHHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10(2)9-21-17(20)22-12-4-6-14-16(8-12)23-15-7-11(19)3-5-13(15)18-14/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate?
2-methylpropyl (7-oxophenoxazin-3-yl) carbonate has a molecular weight of 313.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (7-oxophenoxazin-3-yl) carbonate is sourced from PubChem (CID 4126589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).