2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H15Cl2F3N2O7 — CID 118238737

IUPAC2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(=O)N(CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F)CCO[N+](=O)[O-]
InChIInChI=1S/C17H15Cl2F3N2O7/c1-9(25)23(3-5-30-24(27)28)2-4-29-16(26)12-7-10-6-11(18)8-13(19)14(10)31-15(12)17(20,21)22/h6-8,15H,2-5H2,1H3
InChIKeyJUUNNILIKIWTAM-UHFFFAOYSA-N
MW487.21 g/mol
LogP3.30
Rot. Bonds8

About 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118238737) has the molecular formula C17H15Cl2F3N2O7 and a molecular weight of 487.21 g/mol. Its IUPAC name is 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118238737
Molecular FormulaC17H15Cl2F3N2O7
Molecular Weight487.21 g/mol
Exact Mass486.02
IUPAC Name2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(=O)N(CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F)CCO[N+](=O)[O-]
InChIInChI=1S/C17H15Cl2F3N2O7/c1-9(25)23(3-5-30-24(27)28)2-4-29-16(26)12-7-10-6-11(18)8-13(19)14(10)31-15(12)17(20,21)22/h6-8,15H,2-5H2,1H3
InChIKeyJUUNNILIKIWTAM-UHFFFAOYSA-N
XLogP3.30
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118238737) is 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(=O)N(CCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F)CCO[N+](=O)[O-].
What is the InChIKey of 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is JUUNNILIKIWTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2O7/c1-9(25)23(3-5-30-24(27)28)2-4-29-16(26)12-7-10-6-11(18)8-13(19)14(10)31-15(12)17(20,21)22/h6-8,15H,2-5H2,1H3.
What are the key properties of 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 487.21 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(2-nitrooxyethyl)amino]ethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118238737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).