6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide

C17H13FN2O5 — CID 4908313

IUPAC6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2cccc([N+](=O)[O-])c2)Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C17H13FN2O5/c1-17(9-10-7-11(18)5-6-14(10)15(21)25-17)16(22)19-12-3-2-4-13(8-12)20(23)24/h2-8H,9H2,1H3,(H,19,22)
InChIKeyCOXPENUKONWBAH-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.84
Rot. Bonds3

About 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide

6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4908313) has the molecular formula C17H13FN2O5 and a molecular weight of 344.30 g/mol. Its IUPAC name is 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4908313
Molecular FormulaC17H13FN2O5
Molecular Weight344.30 g/mol
Exact Mass344.08
IUPAC Name6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2cccc([N+](=O)[O-])c2)Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C17H13FN2O5/c1-17(9-10-7-11(18)5-6-14(10)15(21)25-17)16(22)19-12-3-2-4-13(8-12)20(23)24/h2-8H,9H2,1H3,(H,19,22)
InChIKeyCOXPENUKONWBAH-UHFFFAOYSA-N
XLogP2.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4904536
N-(3-methoxyphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4902255
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8572196
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
(3R)-3,6-dimethyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710918
6-ethyl-3-methyl-1-oxo-N-(4-sulfamoylphenyl)-4H-isochromene-3-carboxamide
CID 4908995
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide (CID 4908313) is 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2cccc([N+](=O)[O-])c2)Cc2cc(F)ccc2C(=O)O1.
What is the InChIKey of 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is COXPENUKONWBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O5/c1-17(9-10-7-11(18)5-6-14(10)15(21)25-17)16(22)19-12-3-2-4-13(8-12)20(23)24/h2-8H,9H2,1H3,(H,19,22).
What are the key properties of 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 344.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4908313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).