4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile

C16H9N3O4 — CID 2636007

IUPAC4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C16H9N3O4/c17-8-10-1-3-11(4-2-10)9-18-15(20)13-6-5-12(19(22)23)7-14(13)16(18)21/h1-7H,9H2
InChIKeyPEZPOXPCSIXUOD-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.26
Rot. Bonds3

About 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile

4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile (PubChem CID 2636007) has the molecular formula C16H9N3O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
PubChem CID2636007
Molecular FormulaC16H9N3O4
Molecular Weight307.27 g/mol
Exact Mass307.06
IUPAC Name4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C16H9N3O4/c17-8-10-1-3-11(4-2-10)9-18-15(20)13-6-5-12(19(22)23)7-14(13)16(18)21/h1-7H,9H2
InChIKeyPEZPOXPCSIXUOD-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

2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
CID 77051096
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
CID 17362764
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile (CID 2636007) is 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
The InChIKey is PEZPOXPCSIXUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O4/c17-8-10-1-3-11(4-2-10)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 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile?
4-[(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 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 2636007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).