9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate

C16H23NO9 — CID 87060473

IUPAC9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
SMILESO=C(OCCCCCCCCCOOOO)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO9/c18-16(24-15-10-8-14(9-11-15)17(19)20)22-12-6-4-2-1-3-5-7-13-23-26-25-21/h8-11,21H,1-7,12-13H2
InChIKeyKWCGLSRAFMQOOV-UHFFFAOYSA-N
MW373.36 g/mol
LogP4.19
Rot. Bonds14

About 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate

9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate (PubChem CID 87060473) has the molecular formula C16H23NO9 and a molecular weight of 373.36 g/mol. Its IUPAC name is 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
PubChem CID87060473
Molecular FormulaC16H23NO9
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
SMILESO=C(OCCCCCCCCCOOOO)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO9/c18-16(24-15-10-8-14(9-11-15)17(19)20)22-12-6-4-2-1-3-5-7-13-23-26-25-21/h8-11,21H,1-7,12-13H2
InChIKeyKWCGLSRAFMQOOV-UHFFFAOYSA-N
XLogP4.19
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl (4-nitrophenyl) carbonate
CID 139808256
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
CID 158310905
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617

Frequently Asked Questions

What is the IUPAC name of 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate?
The IUPAC name of 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate (CID 87060473) is 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate?
The canonical SMILES for 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate is O=C(OCCCCCCCCCOOOO)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate?
The InChIKey is KWCGLSRAFMQOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO9/c18-16(24-15-10-8-14(9-11-15)17(19)20)22-12-6-4-2-1-3-5-7-13-23-26-25-21/h8-11,21H,1-7,12-13H2.
What are the key properties of 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate?
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate has a molecular weight of 373.36 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 87060473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).