6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide

C18H14N2O6 — CID 175652000

IUPAC6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1
InChIInChI=1S/C18H14N2O6/c21-17(19-8-9-25-14-4-2-1-3-5-14)16-11-12-10-13(20(23)24)6-7-15(12)18(22)26-16/h1-7,10-11H,8-9H2,(H,19,21)
InChIKeyCTTALQJUBUVSOO-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.51
Rot. Bonds6

About 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide

6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide (PubChem CID 175652000) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide.

Molecular Properties

Compound Name6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
PubChem CID175652000
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1
InChIInChI=1S/C18H14N2O6/c21-17(19-8-9-25-14-4-2-1-3-5-14)16-11-12-10-13(20(23)24)6-7-15(12)18(22)26-16/h1-7,10-11H,8-9H2,(H,19,21)
InChIKeyCTTALQJUBUVSOO-UHFFFAOYSA-N
XLogP2.51
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
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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Related Compounds

N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide
CID 172904148
7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
CID 172905653
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446
N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
CID 4903893
N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide
CID 60549306
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904128
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-1-oxoisochromene-3-carboxamide
CID 2910312
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8569281

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide?
The IUPAC name of 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide (CID 175652000) is 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide.
What is the SMILES notation for 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide?
The canonical SMILES for 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide is O=C(NCCOc1ccccc1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1.
What is the InChIKey of 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide?
The InChIKey is CTTALQJUBUVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-17(19-8-9-25-14-4-2-1-3-5-14)16-11-12-10-13(20(23)24)6-7-15(12)18(22)26-16/h1-7,10-11H,8-9H2,(H,19,21).
What are the key properties of 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide?
6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide has a molecular weight of 354.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide is sourced from PubChem (CID 175652000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).