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

C15H9ClN2O4 — CID 67300541

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

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

2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione (PubChem CID 67300541) has the molecular formula C15H9ClN2O4 and a molecular weight of 316.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
PubChem CID67300541
Molecular FormulaC15H9ClN2O4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H9ClN2O4/c16-12-7-9(5-6-13(12)18(21)22)8-17-14(19)10-3-1-2-4-11(10)15(17)20/h1-7H,8H2
InChIKeyPZQBKUMXDSNBRV-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-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
1-[(4-chloro-3-nitrophenyl)methyl]-3H-indol-2-one
CID 43350321
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
1-[(3,4-dichlorophenyl)methyl]-3,4-diphenylpyrrole-2,5-dione
CID 141451883
2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
CID 151045899
2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
CID 168517217
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione
CID 158663504

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione (CID 67300541) is 2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione?
The InChIKey is PZQBKUMXDSNBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4/c16-12-7-9(5-6-13(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-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione?
2-[(3-chloro-4-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-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 67300541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).