N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C22H16N2O5 — CID 4906873

IUPACN-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C22H16N2O5/c25-21(23-17-7-4-8-18(13-17)24(27)28)15-9-10-19-16(11-15)12-20(29-22(19)26)14-5-2-1-3-6-14/h1-11,13,20H,12H2,(H,23,25)
InChIKeyMAWAZQBWUQGXSM-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.30
Rot. Bonds4

About N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 4906873) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID4906873
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC NameN-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C22H16N2O5/c25-21(23-17-7-4-8-18(13-17)24(27)28)15-9-10-19-16(11-15)12-20(29-22(19)26)14-5-2-1-3-6-14/h1-11,13,20H,12H2,(H,23,25)
InChIKeyMAWAZQBWUQGXSM-UHFFFAOYSA-N
XLogP4.30
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.30
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

N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8023393
(3R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42497282
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 17015460
1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 166187306
(3S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 25396823
(3S)-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660641
(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide
CID 30187101
N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997874
6-chloro-N-(3-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908522
(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 4906873) is N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is MAWAZQBWUQGXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c25-21(23-17-7-4-8-18(13-17)24(27)28)15-9-10-19-16(11-15)12-20(29-22(19)26)14-5-2-1-3-6-14/h1-11,13,20H,12H2,(H,23,25).
What are the key properties of N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 388.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 4906873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).