2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

C19H17N3O5 — CID 2706852

IUPAC2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C
InChIInChI=1S/C19H17N3O5/c1-4-7-20-11(2)8-15(12(20)3)17(23)10-21-18(24)14-6-5-13(22(26)27)9-16(14)19(21)25/h4-6,8-9H,1,7,10H2,2-3H3
InChIKeyCXNGLOVPDPIGNR-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.68
Rot. Bonds6

About 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 2706852) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID2706852
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C
InChIInChI=1S/C19H17N3O5/c1-4-7-20-11(2)8-15(12(20)3)17(23)10-21-18(24)14-6-5-13(22(26)27)9-16(14)19(21)25/h4-6,8-9H,1,7,10H2,2-3H3
InChIKeyCXNGLOVPDPIGNR-UHFFFAOYSA-N
XLogP2.68
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 2706852) is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is CXNGLOVPDPIGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-4-7-20-11(2)8-15(12(20)3)17(23)10-21-18(24)14-6-5-13(22(26)27)9-16(14)19(21)25/h4-6,8-9H,1,7,10H2,2-3H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 367.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 2706852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).