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

C14H7ClN2O4 — CID 168515991

IUPAC2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H7ClN2O4/c15-11-7-8(5-6-12(11)17(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H
InChIKeyHVQDMQOUOITDCF-UHFFFAOYSA-N
MW302.67 g/mol
LogP3.05
Rot. Bonds2

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

2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione (PubChem CID 168515991) has the molecular formula C14H7ClN2O4 and a molecular weight of 302.67 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
PubChem CID168515991
Molecular FormulaC14H7ClN2O4
Molecular Weight302.67 g/mol
Exact Mass302.01
IUPAC Name2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H7ClN2O4/c15-11-7-8(5-6-12(11)17(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H
InChIKeyHVQDMQOUOITDCF-UHFFFAOYSA-N
XLogP3.05
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 53.05
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-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
2-(4-chloro-2-fluoro-5-nitrophenyl)isoindole-1,3-dione;2-(4-chloro-2-fluorophenyl)isoindole-1,3-dione
CID 158663504
2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
CID 168516993
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione
CID 15993434
2-(7-nitro-9H-fluoren-2-yl)isoindole-1,3-dione
CID 3874335

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione (CID 168515991) is 2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione?
The InChIKey is HVQDMQOUOITDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O4/c15-11-7-8(5-6-12(11)17(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H.
What are the key properties of 2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione?
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione has a molecular weight of 302.67 g/mol, XLogP of 3.05, 2 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)isoindole-1,3-dione is sourced from PubChem (CID 168515991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).