1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H18ClF3N2O9 — CID 122699603

IUPAC1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C18H18ClF3N2O9/c1-17(2,3)12-6-14-9(5-13(12)19)4-11(15(33-14)18(20,21)22)16(25)32-10(7-30-23(26)27)8-31-24(28)29/h4-6,10,15H,7-8H2,1-3H3
InChIKeyPDDULXZSYYSRRQ-UHFFFAOYSA-N
MW498.79 g/mol
LogP3.67
Rot. Bonds8

About 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699603) has the molecular formula C18H18ClF3N2O9 and a molecular weight of 498.79 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID122699603
Molecular FormulaC18H18ClF3N2O9
Molecular Weight498.79 g/mol
Exact Mass498.07
IUPAC Name1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C18H18ClF3N2O9/c1-17(2,3)12-6-14-9(5-13(12)19)4-11(15(33-14)18(20,21)22)16(25)32-10(7-30-23(26)27)8-31-24(28)29/h4-6,10,15H,7-8H2,1-3H3
InChIKeyPDDULXZSYYSRRQ-UHFFFAOYSA-N
XLogP3.67
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.79
LogP ≤ 53.67
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'}

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Related Compounds

[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-[hydroxy(oxo)azaniumyl]oxypropoxy]-methoxy-oxoazanium
CID 123924532
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699628
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182140
1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699895
2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
CID 144889694
1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699728
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[ethyl(2-hydroxyethyl)amino]-oxidoazanium
CID 144889929
[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium
CID 144889848
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
CID 172959923
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium
CID 144889818

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699603) is 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is PDDULXZSYYSRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O9/c1-17(2,3)12-6-14-9(5-13(12)19)4-11(15(33-14)18(20,21)22)16(25)32-10(7-30-23(26)27)8-31-24(28)29/h4-6,10,15H,7-8H2,1-3H3.
What are the key properties of 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 498.79 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).