4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H20F3NO9 — CID 155182471

IUPAC4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OC(C)CCO[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C19H20F3NO9/c1-10-6-11(2)15-13(7-10)8-14(16(32-15)19(20,21)22)17(24)28-9-29-18(25)31-12(3)4-5-30-23(26)27/h6-8,12,16H,4-5,9H2,1-3H3
InChIKeyUIKZNSQHVMZWDB-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.65
Rot. Bonds8

About 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182471) has the molecular formula C19H20F3NO9 and a molecular weight of 463.36 g/mol. Its IUPAC name is 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182471
Molecular FormulaC19H20F3NO9
Molecular Weight463.36 g/mol
Exact Mass463.11
IUPAC Name4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OC(C)CCO[N+](=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C19H20F3NO9/c1-10-6-11(2)15-13(7-10)8-14(16(32-15)19(20,21)22)17(24)28-9-29-18(25)31-12(3)4-5-30-23(26)27/h6-8,12,16H,4-5,9H2,1-3H3
InChIKeyUIKZNSQHVMZWDB-UHFFFAOYSA-N
XLogP3.65
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182358
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419
2-nitrooxypropoxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182315
1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182375
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182293
[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182160
1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657636
2-nitrooxyethoxycarbonyloxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182445
1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182119
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248676
1-[(2S)-2-nitrooxypropoxy]carbonyloxyethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657657
1-[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxyethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155657652

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182471) is 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(C)c2c(c1)C=C(C(=O)OCOC(=O)OC(C)CCO[N+](=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is UIKZNSQHVMZWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO9/c1-10-6-11(2)15-13(7-10)8-14(16(32-15)19(20,21)22)17(24)28-9-29-18(25)31-12(3)4-5-30-23(26)27/h6-8,12,16H,4-5,9H2,1-3H3.
What are the key properties of 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 463.36 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).