2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile

C16H9N3O4 — CID 2706843

IUPAC2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C16H9N3O4/c17-8-10-3-1-2-4-11(10)9-18-15(20)13-6-5-12(19(22)23)7-14(13)16(18)21/h1-7H,9H2
InChIKeyUOEVRNMLMYOXLM-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.26
Rot. Bonds3

About 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile

2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile (PubChem CID 2706843) has the molecular formula C16H9N3O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
PubChem CID2706843
Molecular FormulaC16H9N3O4
Molecular Weight307.27 g/mol
Exact Mass307.06
IUPAC Name2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C16H9N3O4/c17-8-10-3-1-2-4-11(10)9-18-15(20)13-6-5-12(19(22)23)7-14(13)16(18)21/h1-7H,9H2
InChIKeyUOEVRNMLMYOXLM-UHFFFAOYSA-N
XLogP2.26
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.26
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'}

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Related Compounds

4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 7568963
3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-(trifluoromethylsulfanyl)propanenitrile
CID 174787933
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 2205069
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile (CID 2706843) is 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The InChIKey is UOEVRNMLMYOXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O4/c17-8-10-3-1-2-4-11(10)9-18-15(20)13-6-5-12(19(22)23)7-14(13)16(18)21/h1-7H,9H2.
What are the key properties of 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile has a molecular weight of 307.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 2706843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).