2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione

C16H12N2O5 — CID 16797324

IUPAC2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C16H12N2O5/c1-23-12-5-2-10(3-6-12)9-17-15(19)13-7-4-11(18(21)22)8-14(13)16(17)20/h2-8H,9H2,1H3
InChIKeyGYEAQZHGHYVSGK-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.40
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione

2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione (PubChem CID 16797324) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione
PubChem CID16797324
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C16H12N2O5/c1-23-12-5-2-10(3-6-12)9-17-15(19)13-7-4-11(18(21)22)8-14(13)16(17)20/h2-8H,9H2,1H3
InChIKeyGYEAQZHGHYVSGK-UHFFFAOYSA-N
XLogP2.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
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'}

Analyze 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl-carbamic acid 3-({ethyl-[5-(5-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-pentyl]-amino}-methyl)-phenyl ester
CID 15157517
Stk156605
CID 2264883
6-(3-Azidopropyl)-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 16098807
6-(3-Aminopropropyl)-5,11-diox o-11H-indeno[1,2-c]isoquinoline
CID 16098829
N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 726887
N-[2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]acetamide
CID 656043
2-(2-Hydroxy-ethyl)-5-(4-nitro-phenoxy)-isoindole-1,3-dione
CID 689734
N-(1,3-dioxoisoindol-5-yl)-4-methoxybenzamide
CID 2229869
6-(3-Chloropropyl)-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 16098804
6-(3-Aminopropyl)-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 16098830
6-(3-Iodopropyl)-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 17755638
(3Z)-1-[(4-methoxyphenyl)methyl]-3-[(E)-3-(4-nitrophenyl)prop-2-enylidene]indol-2-one
CID 122182272

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione (CID 16797324) is 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione is COc1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is GYEAQZHGHYVSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-23-12-5-2-10(3-6-12)9-17-15(19)13-7-4-11(18(21)22)8-14(13)16(17)20/h2-8H,9H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione?
2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 312.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 16797324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).