2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione

C12H9ClN2O4 — CID 77051096

IUPAC2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC=CCCl
InChIInChI=1S/C12H9ClN2O4/c13-5-1-2-6-14-11(16)9-4-3-8(15(18)19)7-10(9)12(14)17/h1-4,7H,5-6H2
InChIKeyWJNBFWQSWTVOGO-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.99
Rot. Bonds4

About 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione

2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione (PubChem CID 77051096) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
PubChem CID77051096
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC=CCCl
InChIInChI=1S/C12H9ClN2O4/c13-5-1-2-6-14-11(16)9-4-3-8(15(18)19)7-10(9)12(14)17/h1-4,7H,5-6H2
InChIKeyWJNBFWQSWTVOGO-UHFFFAOYSA-N
XLogP1.99
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione with MolForge

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Related Compounds

(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
CID 77051367
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione (CID 77051096) is 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC=CCCl.
What is the InChIKey of 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione?
The InChIKey is WJNBFWQSWTVOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-5-1-2-6-14-11(16)9-4-3-8(15(18)19)7-10(9)12(14)17/h1-4,7H,5-6H2.
What are the key properties of 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione?
2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione has a molecular weight of 280.67 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 77051096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).