(4-nitrophenyl) 6-nitrooxyhexanoate

C12H14N2O7 — CID 118913821

IUPAC(4-nitrophenyl) 6-nitrooxyhexanoate
SMILESO=C(CCCCCO[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O7/c15-12(4-2-1-3-9-20-14(18)19)21-11-7-5-10(6-8-11)13(16)17/h5-8H,1-4,9H2
InChIKeyOJIKUUOKTOAPIO-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.27
Rot. Bonds9

About (4-nitrophenyl) 6-nitrooxyhexanoate

(4-nitrophenyl) 6-nitrooxyhexanoate (PubChem CID 118913821) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is (4-nitrophenyl) 6-nitrooxyhexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 6-nitrooxyhexanoate
PubChem CID118913821
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name(4-nitrophenyl) 6-nitrooxyhexanoate
SMILESO=C(CCCCCO[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O7/c15-12(4-2-1-3-9-20-14(18)19)21-11-7-5-10(6-8-11)13(16)17/h5-8H,1-4,9H2
InChIKeyOJIKUUOKTOAPIO-UHFFFAOYSA-N
XLogP2.27
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
(4-sulfamoylphenyl) 4-nitrooxybutanoate
CID 69266223
(5E)-5-[hydroxy-[11-(4-nitrophenoxy)-11-oxoundecoxy]methylidene]cyclopenta-1,3-diene-1-diazonium
CID 10928348
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
(4-nitrophenyl) pent-4-ynoate
CID 59471197

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 6-nitrooxyhexanoate?
The IUPAC name of (4-nitrophenyl) 6-nitrooxyhexanoate (CID 118913821) is (4-nitrophenyl) 6-nitrooxyhexanoate.
What is the SMILES notation for (4-nitrophenyl) 6-nitrooxyhexanoate?
The canonical SMILES for (4-nitrophenyl) 6-nitrooxyhexanoate is O=C(CCCCCO[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 6-nitrooxyhexanoate?
The InChIKey is OJIKUUOKTOAPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c15-12(4-2-1-3-9-20-14(18)19)21-11-7-5-10(6-8-11)13(16)17/h5-8H,1-4,9H2.
What are the key properties of (4-nitrophenyl) 6-nitrooxyhexanoate?
(4-nitrophenyl) 6-nitrooxyhexanoate has a molecular weight of 298.25 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 6-nitrooxyhexanoate is sourced from PubChem (CID 118913821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).