1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione

C13H12N2O4 — CID 114472761

IUPAC1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
SMILESC=C(C)CCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N2O4/c1-8(2)5-6-14-11-4-3-9(15(18)19)7-10(11)12(16)13(14)17/h3-4,7H,1,5-6H2,2H3
InChIKeyDJLIVAPJLKKMRB-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.09
Rot. Bonds4

About 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione

1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione (PubChem CID 114472761) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
PubChem CID114472761
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
SMILESC=C(C)CCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H12N2O4/c1-8(2)5-6-14-11-4-3-9(15(18)19)7-10(11)12(16)13(14)17/h3-4,7H,1,5-6H2,2H3
InChIKeyDJLIVAPJLKKMRB-UHFFFAOYSA-N
XLogP2.09
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
CID 103071868
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
CID 82771259
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione?
The IUPAC name of 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione (CID 114472761) is 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione?
The canonical SMILES for 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione is C=C(C)CCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione?
The InChIKey is DJLIVAPJLKKMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8(2)5-6-14-11-4-3-9(15(18)19)7-10(11)12(16)13(14)17/h3-4,7H,1,5-6H2,2H3.
What are the key properties of 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione?
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione has a molecular weight of 260.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione is sourced from PubChem (CID 114472761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).