3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate

C15H17NO8 — CID 123951227

IUPAC3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate
SMILESCC(=O)OCCCc1cc(OC(C)=O)c(OC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO8/c1-9(17)22-6-4-5-12-7-14(23-10(2)18)15(24-11(3)19)8-13(12)16(20)21/h7-8H,4-6H2,1-3H3
InChIKeyRFKSHMIQRDCCDK-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.94
Rot. Bonds7

About 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate

3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate (PubChem CID 123951227) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate.

Molecular Properties

Compound Name3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate
PubChem CID123951227
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate
SMILESCC(=O)OCCCc1cc(OC(C)=O)c(OC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO8/c1-9(17)22-6-4-5-12-7-14(23-10(2)18)15(24-11(3)19)8-13(12)16(20)21/h7-8H,4-6H2,1-3H3
InChIKeyRFKSHMIQRDCCDK-UHFFFAOYSA-N
XLogP1.94
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(4,5-Dimethoxy-2-nitro-phenyl)-acetic acid
CID 270941
4,5-Dimethoxy-2-nitrotoluene
CID 139040
4,5-Dimethoxy-2-nitrophenylacetonitrile
CID 222992
2-Methoxy-5-nitrophenyl acetate
CID 40827
6-Nitroveratryl alcohol
CID 66097
1-(4,5-Dimethoxy-2-nitrophenyl)ethanol
CID 2754046
1,4-Benzodioxan, 7-methyl-6-nitro-
CID 43087
Ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
4,5-Dimethoxy-2-nitrocinnamic acid
CID 735832
4,5-Dimethoxy-2-nitrobenzonitrile
CID 1511288
1-(Bromomethyl)-2-nitro-4,5-dimethoxybenzene
CID 3016812
((Nitroveratryl)oxy)chlorocarbamate
CID 3084878

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate?
The IUPAC name of 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate (CID 123951227) is 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate.
What is the SMILES notation for 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate?
The canonical SMILES for 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate is CC(=O)OCCCc1cc(OC(C)=O)c(OC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate?
The InChIKey is RFKSHMIQRDCCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO8/c1-9(17)22-6-4-5-12-7-14(23-10(2)18)15(24-11(3)19)8-13(12)16(20)21/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate?
3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate has a molecular weight of 339.30 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diacetyloxy-2-nitrophenyl)propyl acetate is sourced from PubChem (CID 123951227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).