(4-nitrophenyl) 2-nitro-2-pentoxyhexanoate

C17H24N2O7 — CID 174616222

IUPAC(4-nitrophenyl) 2-nitro-2-pentoxyhexanoate
SMILESCCCCCOC(CCCC)(C(=O)Oc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C17H24N2O7/c1-3-5-7-13-25-17(19(23)24,12-6-4-2)16(20)26-15-10-8-14(9-11-15)18(21)22/h8-11H,3-7,12-13H2,1-2H3
InChIKeyZDYDFMZOLNNIFT-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.87
Rot. Bonds12

About (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate

(4-nitrophenyl) 2-nitro-2-pentoxyhexanoate (PubChem CID 174616222) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-nitro-2-pentoxyhexanoate
PubChem CID174616222
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name(4-nitrophenyl) 2-nitro-2-pentoxyhexanoate
SMILESCCCCCOC(CCCC)(C(=O)Oc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C17H24N2O7/c1-3-5-7-13-25-17(19(23)24,12-6-4-2)16(20)26-15-10-8-14(9-11-15)18(21)22/h8-11H,3-7,12-13H2,1-2H3
InChIKeyZDYDFMZOLNNIFT-UHFFFAOYSA-N
XLogP3.87
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

decyl (4-nitrophenyl) carbonate
CID 139808256
1-nitro-4-octadecoxybenzene
CID 4258205
(4-nitrophenyl) hexacosanoate
CID 10907416
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 142332229
dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
CID 68974473
4-nitrophenol;1-nonoxynonane
CID 69294501
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate?
The IUPAC name of (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate (CID 174616222) is (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate.
What is the SMILES notation for (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate?
The canonical SMILES for (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate is CCCCCOC(CCCC)(C(=O)Oc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate?
The InChIKey is ZDYDFMZOLNNIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7/c1-3-5-7-13-25-17(19(23)24,12-6-4-2)16(20)26-15-10-8-14(9-11-15)18(21)22/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate?
(4-nitrophenyl) 2-nitro-2-pentoxyhexanoate has a molecular weight of 368.39 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-nitro-2-pentoxyhexanoate is sourced from PubChem (CID 174616222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).