2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione

C18H10N2O5 — CID 101469375

IUPAC2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cccc2c(O)cccc12
InChIInChI=1S/C18H10N2O5/c21-16-6-2-3-11-12(16)4-1-5-15(11)19-17(22)13-8-7-10(20(24)25)9-14(13)18(19)23/h1-9,21H
InChIKeyBWVACRLZCQHMBL-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.25
Rot. Bonds2

About 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione

2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione (PubChem CID 101469375) has the molecular formula C18H10N2O5 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione
PubChem CID101469375
Molecular FormulaC18H10N2O5
Molecular Weight334.29 g/mol
Exact Mass334.06
IUPAC Name2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cccc2c(O)cccc12
InChIInChI=1S/C18H10N2O5/c21-16-6-2-3-11-12(16)4-1-5-15(11)19-17(22)13-8-7-10(20(24)25)9-14(13)18(19)23/h1-9,21H
InChIKeyBWVACRLZCQHMBL-UHFFFAOYSA-N
XLogP3.25
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.25
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
CID 7034915
1-(5-hydroxynaphthalen-1-yl)pyrrole-2,5-dione
CID 86153417
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
CID 168516776
5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
CID 9499746
5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
CID 3823487
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione (CID 101469375) is 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cccc2c(O)cccc12.
What is the InChIKey of 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione?
The InChIKey is BWVACRLZCQHMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O5/c21-16-6-2-3-11-12(16)4-1-5-15(11)19-17(22)13-8-7-10(20(24)25)9-14(13)18(19)23/h1-9,21H.
What are the key properties of 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione?
2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione has a molecular weight of 334.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 101469375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).