2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one

C22H23N3O5 — CID 150800651

IUPAC2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one
SMILESCCONC1=C(N2Cc3ccccc3C2=O)c2c(ccc([N+](=O)[O-])c2C)OC1(C)C
InChIInChI=1S/C22H23N3O5/c1-5-29-23-20-19(24-12-14-8-6-7-9-15(14)21(24)26)18-13(2)16(25(27)28)10-11-17(18)30-22(20,3)4/h6-11,23H,5,12H2,1-4H3
InChIKeyKFTZVDQZLUFYGX-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.94
Rot. Bonds5

About 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one

2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one (PubChem CID 150800651) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one
PubChem CID150800651
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one
SMILESCCONC1=C(N2Cc3ccccc3C2=O)c2c(ccc([N+](=O)[O-])c2C)OC1(C)C
InChIInChI=1S/C22H23N3O5/c1-5-29-23-20-19(24-12-14-8-6-7-9-15(14)21(24)26)18-13(2)16(25(27)28)10-11-17(18)30-22(20,3)4/h6-11,23H,5,12H2,1-4H3
InChIKeyKFTZVDQZLUFYGX-UHFFFAOYSA-N
XLogP3.94
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-Aminopropyl)-7-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 16098813
2-(2-{2-nitro-4-methylphenoxy}ethyl)-1H-isoindole-1,3(2H)-dione
CID 824082
4-methyl-2-oxo-2H-chromen-6-yl (4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1247393
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2342228
2-{5-[Ethyl-(2-methoxy-benzyl)-amino]-pentyl}-5-nitro-isoindole-1,3-dione
CID 14985640
2-{5-[Ethyl-(3-methoxy-benzyl)-amino]-pentyl}-5-nitro-isoindole-1,3-dione
CID 14985674
2-{5-[(2,3-Dimethoxy-benzyl)-ethyl-amino]-pentyl}-5-nitro-isoindole-1,3-dione
CID 14985727
2-(3,4-Dimethoxyphenethyl)-4-nitro-1-isoindolinone
CID 16413190
6-(3-Aminopropyl)-9-ethoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 17755026
2-[10-[4-Nitro-3-(trifluoromethyl)phenoxy]decyl]isoindole-1,3-dione
CID 49863983
2-[10-(4-Nitrophenoxy)decyl]isoindole-1,3-dione
CID 49864000
2-[10-(2,4-Dinitrophenoxy)decyl]isoindole-1,3-dione
CID 49864028

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one (CID 150800651) is 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one is CCONC1=C(N2Cc3ccccc3C2=O)c2c(ccc([N+](=O)[O-])c2C)OC1(C)C.
What is the InChIKey of 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one?
The InChIKey is KFTZVDQZLUFYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-5-29-23-20-19(24-12-14-8-6-7-9-15(14)21(24)26)18-13(2)16(25(27)28)10-11-17(18)30-22(20,3)4/h6-11,23H,5,12H2,1-4H3.
What are the key properties of 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one?
2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one has a molecular weight of 409.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 150800651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).