[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate

C17H15NO5 — CID 66588407

IUPAC[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate
SMILESCC(C)Cc1cc(=O)cc2oc3cc(OC(=O)O)ccc3nc1-2
InChIInChI=1S/C17H15NO5/c1-9(2)5-10-6-11(19)7-15-16(10)18-13-4-3-12(22-17(20)21)8-14(13)23-15/h3-4,6-9H,5H2,1-2H3,(H,20,21)
InChIKeyVPZOKTARFBAWJO-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.55
Rot. Bonds3

About [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate

[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate (PubChem CID 66588407) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate
PubChem CID66588407
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate
SMILESCC(C)Cc1cc(=O)cc2oc3cc(OC(=O)O)ccc3nc1-2
InChIInChI=1S/C17H15NO5/c1-9(2)5-10-6-11(19)7-15-16(10)18-13-4-3-12(22-17(20)21)8-14(13)23-15/h3-4,6-9H,5H2,1-2H3,(H,20,21)
InChIKeyVPZOKTARFBAWJO-UHFFFAOYSA-N
XLogP3.55
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methylpropyl (7-oxophenoxazin-3-yl) carbonate
CID 4126589
11-(7-hydroxy-3-oxophenoxazin-1-yl)undecanoic acid
CID 141033903
(6-oxoxanthen-3-yl) hydrogen carbonate
CID 87871393
1-[(2,5-dihydroxypyrrol-1-yl)peroxymethyl]-7-(dimethylamino)phenoxazin-3-one
CID 123859095
(7-hydroxy-3-oxophenoxazin-1-yl) octanoate
CID 153418757
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
7-hydroxy-1-(4-methoxyphenyl)phenoxazin-3-one
CID 140575281
[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate
CID 70250280
methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
CID 176797652
2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
CID 117098396
2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid
CID 166964172
N-(3-oxophenoxazin-1-yl)acetamide
CID 90793030

Frequently Asked Questions

What is the IUPAC name of [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate?
The IUPAC name of [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate (CID 66588407) is [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate.
What is the SMILES notation for [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate?
The canonical SMILES for [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate is CC(C)Cc1cc(=O)cc2oc3cc(OC(=O)O)ccc3nc1-2.
What is the InChIKey of [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate?
The InChIKey is VPZOKTARFBAWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-9(2)5-10-6-11(19)7-15-16(10)18-13-4-3-12(22-17(20)21)8-14(13)23-15/h3-4,6-9H,5H2,1-2H3,(H,20,21).
What are the key properties of [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate?
[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate has a molecular weight of 313.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate is sourced from PubChem (CID 66588407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).