2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione

C15H9ClN2O4 — CID 18621850

IUPAC2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN2O4/c16-12-6-5-9(7-13(12)18(21)22)8-17-14(19)10-3-1-2-4-11(10)15(17)20/h1-7H,8H2
InChIKeyDBTQDDRZINFPMF-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.04
Rot. Bonds3

About 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione

2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione (PubChem CID 18621850) has the molecular formula C15H9ClN2O4 and a molecular weight of 316.70 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
PubChem CID18621850
Molecular FormulaC15H9ClN2O4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN2O4/c16-12-6-5-9(7-13(12)18(21)22)8-17-14(19)10-3-1-2-4-11(10)15(17)20/h1-7H,8H2
InChIKeyDBTQDDRZINFPMF-UHFFFAOYSA-N
XLogP3.04
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
1-[(4-chloro-3-nitrophenyl)methyl]-3H-indol-2-one
CID 43350321
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
CID 62849253
1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
CID 43350320
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
CID 17385297
3-[(4-chloro-3-nitrophenyl)methyl]-1,3-oxazolidin-2-one
CID 43350343
3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503879
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione (CID 18621850) is 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione?
The InChIKey is DBTQDDRZINFPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4/c16-12-6-5-9(7-13(12)18(21)22)8-17-14(19)10-3-1-2-4-11(10)15(17)20/h1-7H,8H2.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione?
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione has a molecular weight of 316.70 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 18621850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).