2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione

C18H15ClN2O4 — CID 168516993

IUPAC2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
SMILESCC(C)(C)c1cc(Cl)c(N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN2O4/c1-18(2,3)10-8-13(19)15(14(9-10)21(24)25)20-16(22)11-6-4-5-7-12(11)17(20)23/h4-9H,1-3H3
InChIKeyVJUKSFKYQKCSBR-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.35
Rot. Bonds2

About 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione

2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione (PubChem CID 168516993) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
PubChem CID168516993
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
SMILESCC(C)(C)c1cc(Cl)c(N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN2O4/c1-18(2,3)10-8-13(19)15(14(9-10)21(24)25)20-16(22)11-6-4-5-7-12(11)17(20)23/h4-9H,1-3H3
InChIKeyVJUKSFKYQKCSBR-UHFFFAOYSA-N
XLogP4.35
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.35
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)isoindole-1,3-dione
CID 168515991
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
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
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
3,5-dichloro-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 168519790
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
CID 168516023
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione (CID 168516993) is 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione is CC(C)(C)c1cc(Cl)c(N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione?
The InChIKey is VJUKSFKYQKCSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-18(2,3)10-8-13(19)15(14(9-10)21(24)25)20-16(22)11-6-4-5-7-12(11)17(20)23/h4-9H,1-3H3.
What are the key properties of 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione?
2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione has a molecular weight of 358.78 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione is sourced from PubChem (CID 168516993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).