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

C15H9ClN2O5 — CID 4676161

IUPAC2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H9ClN2O5/c16-12-7-9(18(21)22)5-6-13(12)23-8-17-14(19)10-3-1-2-4-11(10)15(17)20/h1-7H,8H2
InChIKeyASAJOCGFPOKIMS-UHFFFAOYSA-N
MW332.70 g/mol
LogP2.88
Rot. Bonds4

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

2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione (PubChem CID 4676161) has the molecular formula C15H9ClN2O5 and a molecular weight of 332.70 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione
PubChem CID4676161
Molecular FormulaC15H9ClN2O5
Molecular Weight332.70 g/mol
Exact Mass332.02
IUPAC Name2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H9ClN2O5/c16-12-7-9(18(21)22)5-6-13(12)23-8-17-14(19)10-3-1-2-4-11(10)15(17)20/h1-7H,8H2
InChIKeyASAJOCGFPOKIMS-UHFFFAOYSA-N
XLogP2.88
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 52.88
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

1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
(3Z)-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126238
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 19258999
(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 66046792
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione (CID 4676161) is 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione?
The InChIKey is ASAJOCGFPOKIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O5/c16-12-7-9(18(21)22)5-6-13(12)23-8-17-14(19)10-3-1-2-4-11(10)15(17)20/h1-7H,8H2.
What are the key properties of 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione?
2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione has a molecular weight of 332.70 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenoxy)methyl]isoindole-1,3-dione is sourced from PubChem (CID 4676161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).