1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H17F6NO10 — CID 155182066

IUPAC1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCCCO[N+](=O)[O-])=C2
InChIInChI=1S/C19H17F6NO10/c1-9-6-12(36-19(23,24)25)7-11-8-13(15(18(20,21)22)35-14(9)11)16(27)33-10(2)34-17(28)31-4-3-5-32-26(29)30/h6-8,10,15H,3-5H2,1-2H3
InChIKeyUBBMBBXCLUAMNS-UHFFFAOYSA-N
MW533.33 g/mol
LogP4.24
Rot. Bonds9

About 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182066) has the molecular formula C19H17F6NO10 and a molecular weight of 533.33 g/mol. Its IUPAC name is 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182066
Molecular FormulaC19H17F6NO10
Molecular Weight533.33 g/mol
Exact Mass533.08
IUPAC Name1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCCCO[N+](=O)[O-])=C2
InChIInChI=1S/C19H17F6NO10/c1-9-6-12(36-19(23,24)25)7-11-8-13(15(18(20,21)22)35-14(9)11)16(27)33-10(2)34-17(28)31-4-3-5-32-26(29)30/h6-8,10,15H,3-5H2,1-2H3
InChIKeyUBBMBBXCLUAMNS-UHFFFAOYSA-N
XLogP4.24
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182066) is 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)OC(=O)OCCCO[N+](=O)[O-])=C2.
What is the InChIKey of 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is UBBMBBXCLUAMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO10/c1-9-6-12(36-19(23,24)25)7-11-8-13(15(18(20,21)22)35-14(9)11)16(27)33-10(2)34-17(28)31-4-3-5-32-26(29)30/h6-8,10,15H,3-5H2,1-2H3.
What are the key properties of 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 533.33 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).