6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide

C17H9F3N2O5 — CID 1327377

IUPAC6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C17H9F3N2O5/c18-17(19,20)10-2-1-3-11(8-10)21-15(23)13-7-9-6-12(22(25)26)4-5-14(9)27-16(13)24/h1-8H,(H,21,23)
InChIKeyPOVJWOJAUQFYHL-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.97
Rot. Bonds3

About 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide

6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide (PubChem CID 1327377) has the molecular formula C17H9F3N2O5 and a molecular weight of 378.26 g/mol. Its IUPAC name is 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide.

Molecular Properties

Compound Name6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
PubChem CID1327377
Molecular FormulaC17H9F3N2O5
Molecular Weight378.26 g/mol
Exact Mass378.05
IUPAC Name6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C17H9F3N2O5/c18-17(19,20)10-2-1-3-11(8-10)21-15(23)13-7-9-6-12(22(25)26)4-5-14(9)27-16(13)24/h1-8H,(H,21,23)
InChIKeyPOVJWOJAUQFYHL-UHFFFAOYSA-N
XLogP3.97
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

2-oxo-N-p-tolyl-2H-chromene-3-carboxamide
CID 599290
N-(4-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 745287
N-(3-Methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599289
N-(3,5-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724196
N-(4-fluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 694612
2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 341782
N-(4-ethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724200
N-(3,4-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724195
2-oxo-N-[3-(trifluoromethyl)phenyl]-2H-chromene-3-carboxamide
CID 680602
3-Carboxamido coumarin, 22
CID 4914973
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 76309900
N-(2,4-Difluorophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599317

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide?
The IUPAC name of 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide (CID 1327377) is 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide.
What is the SMILES notation for 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide?
The canonical SMILES for 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide?
The InChIKey is POVJWOJAUQFYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O5/c18-17(19,20)10-2-1-3-11(8-10)21-15(23)13-7-9-6-12(22(25)26)4-5-14(9)27-16(13)24/h1-8H,(H,21,23).
What are the key properties of 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide?
6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide has a molecular weight of 378.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide is sourced from PubChem (CID 1327377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).