[2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate

C19H18N2O9 — CID 10093457

IUPAC[2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate
SMILESCC(=O)Oc1c(OCc2ccccc2)ccc([N+](=O)[O-])c1C(C[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C19H18N2O9/c1-12(22)29-17(10-20(24)25)18-15(21(26)27)8-9-16(19(18)30-13(2)23)28-11-14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3
InChIKeyBQXLPGDFJXZCPI-UHFFFAOYSA-N
MW418.36 g/mol
LogP2.98
Rot. Bonds9

About [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate

[2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate (PubChem CID 10093457) has the molecular formula C19H18N2O9 and a molecular weight of 418.36 g/mol. Its IUPAC name is [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate.

Molecular Properties

Compound Name[2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate
PubChem CID10093457
Molecular FormulaC19H18N2O9
Molecular Weight418.36 g/mol
Exact Mass418.10
IUPAC Name[2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate
SMILESCC(=O)Oc1c(OCc2ccccc2)ccc([N+](=O)[O-])c1C(C[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C19H18N2O9/c1-12(22)29-17(10-20(24)25)18-15(21(26)27)8-9-16(19(18)30-13(2)23)28-11-14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3
InChIKeyBQXLPGDFJXZCPI-UHFFFAOYSA-N
XLogP2.98
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(2-methyl-6-phenylmethoxyphenyl) acetate
CID 67719682
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 158058432
methane;[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 163761543
3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
CID 76575291
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562

Frequently Asked Questions

What is the IUPAC name of [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate?
The IUPAC name of [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate (CID 10093457) is [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate.
What is the SMILES notation for [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate?
The canonical SMILES for [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate is CC(=O)Oc1c(OCc2ccccc2)ccc([N+](=O)[O-])c1C(C[N+](=O)[O-])OC(C)=O.
What is the InChIKey of [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate?
The InChIKey is BQXLPGDFJXZCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O9/c1-12(22)29-17(10-20(24)25)18-15(21(26)27)8-9-16(19(18)30-13(2)23)28-11-14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3.
What are the key properties of [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate?
[2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate has a molecular weight of 418.36 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-acetyloxy-2-nitroethyl)-3-nitro-6-phenylmethoxyphenyl] acetate is sourced from PubChem (CID 10093457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).