(4-nitrophenyl) 5-nitrooxyhexanoate

C12H14N2O7 — CID 87101565

IUPAC(4-nitrophenyl) 5-nitrooxyhexanoate
SMILESCC(CCCC(=O)Oc1ccc([N+](=O)[O-])cc1)O[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-9(21-14(18)19)3-2-4-12(15)20-11-7-5-10(6-8-11)13(16)17/h5-9H,2-4H2,1H3
InChIKeyZUNVSFAJYQZBJY-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.27
Rot. Bonds8

About (4-nitrophenyl) 5-nitrooxyhexanoate

(4-nitrophenyl) 5-nitrooxyhexanoate (PubChem CID 87101565) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is (4-nitrophenyl) 5-nitrooxyhexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-nitrooxyhexanoate
PubChem CID87101565
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name(4-nitrophenyl) 5-nitrooxyhexanoate
SMILESCC(CCCC(=O)Oc1ccc([N+](=O)[O-])cc1)O[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-9(21-14(18)19)3-2-4-12(15)20-11-7-5-10(6-8-11)13(16)17/h5-9H,2-4H2,1H3
InChIKeyZUNVSFAJYQZBJY-UHFFFAOYSA-N
XLogP2.27
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
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': '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
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5-nitrooxyhexanoate?
The IUPAC name of (4-nitrophenyl) 5-nitrooxyhexanoate (CID 87101565) is (4-nitrophenyl) 5-nitrooxyhexanoate.
What is the SMILES notation for (4-nitrophenyl) 5-nitrooxyhexanoate?
The canonical SMILES for (4-nitrophenyl) 5-nitrooxyhexanoate is CC(CCCC(=O)Oc1ccc([N+](=O)[O-])cc1)O[N+](=O)[O-].
What is the InChIKey of (4-nitrophenyl) 5-nitrooxyhexanoate?
The InChIKey is ZUNVSFAJYQZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-9(21-14(18)19)3-2-4-12(15)20-11-7-5-10(6-8-11)13(16)17/h5-9H,2-4H2,1H3.
What are the key properties of (4-nitrophenyl) 5-nitrooxyhexanoate?
(4-nitrophenyl) 5-nitrooxyhexanoate has a molecular weight of 298.25 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-nitrooxyhexanoate is sourced from PubChem (CID 87101565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).