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

C15H9ClN2O4 — CID 126738131

IUPAC2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C15H9ClN2O4/c16-13-9(4-3-7-12(13)18(21)22)8-17-14(19)10-5-1-2-6-11(10)15(17)20/h1-7H,8H2
InChIKeyWVDXEVBMXLRPOM-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.04
Rot. Bonds3

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

2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione (PubChem CID 126738131) has the molecular formula C15H9ClN2O4 and a molecular weight of 316.70 g/mol. Its IUPAC name is 2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
PubChem CID126738131
Molecular FormulaC15H9ClN2O4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C15H9ClN2O4/c16-13-9(4-3-7-12(13)18(21)22)8-17-14(19)10-5-1-2-6-11(10)15(17)20/h1-7H,8H2
InChIKeyWVDXEVBMXLRPOM-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
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
CID 2460910
2-[(3-chloro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 59323393
5-chloro-1-[(2-nitrophenyl)methyl]indole-2,3-dione
CID 15150642
2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959535
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione
CID 9119589
2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
CID 90051753
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione (CID 126738131) is 2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione?
The InChIKey is WVDXEVBMXLRPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4/c16-13-9(4-3-7-12(13)18(21)22)8-17-14(19)10-5-1-2-6-11(10)15(17)20/h1-7H,8H2.
What are the key properties of 2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione?
2-[(2-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-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 126738131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).