4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H13ClF3NO6 — CID 72991635

IUPAC4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO6/c16-10-3-4-12-9(7-10)8-11(13(26-12)15(17,18)19)14(21)24-5-1-2-6-25-20(22)23/h3-4,7-8,13H,1-2,5-6H2
InChIKeyKZIVEJOFKYMETP-UHFFFAOYSA-N
MW395.72 g/mol
LogP3.58
Rot. Bonds7

About 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 72991635) has the molecular formula C15H13ClF3NO6 and a molecular weight of 395.72 g/mol. Its IUPAC name is 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID72991635
Molecular FormulaC15H13ClF3NO6
Molecular Weight395.72 g/mol
Exact Mass395.04
IUPAC Name4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO6/c16-10-3-4-12-9(7-10)8-11(13(26-12)15(17,18)19)14(21)24-5-1-2-6-25-20(22)23/h3-4,7-8,13H,1-2,5-6H2
InChIKeyKZIVEJOFKYMETP-UHFFFAOYSA-N
XLogP3.58
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 72991635) is 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCCCO[N+](=O)[O-])C1=Cc2cc(Cl)ccc2OC1C(F)(F)F.
What is the InChIKey of 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is KZIVEJOFKYMETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO6/c16-10-3-4-12-9(7-10)8-11(13(26-12)15(17,18)19)14(21)24-5-1-2-6-25-20(22)23/h3-4,7-8,13H,1-2,5-6H2.
What are the key properties of 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 395.72 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 72991635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).