1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione

C14H15N3O4 — CID 103071868

IUPAC1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
SMILESC=C(CNCC)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H15N3O4/c1-3-15-7-9(2)8-16-12-5-4-10(17(20)21)6-11(12)13(18)14(16)19/h4-6,15H,2-3,7-8H2,1H3
InChIKeyABLNKCFYIHRKFW-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.29
Rot. Bonds6

About 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione

1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione (PubChem CID 103071868) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
PubChem CID103071868
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione
SMILESC=C(CNCC)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H15N3O4/c1-3-15-7-9(2)8-16-12-5-4-10(17(20)21)6-11(12)13(18)14(16)19/h4-6,15H,2-3,7-8H2,1H3
InChIKeyABLNKCFYIHRKFW-UHFFFAOYSA-N
XLogP1.29
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-(ethylaminomethyl)prop-2-enyl]-5-methylindole-2,3-dione
CID 103071681
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
CID 103071991
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
1-[2-(ethylaminomethyl)prop-2-enyl]-6-methoxyindole-2,3-dione
CID 103072132
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
5-chloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 103071645
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione?
The IUPAC name of 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione (CID 103071868) is 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione?
The canonical SMILES for 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione is C=C(CNCC)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione?
The InChIKey is ABLNKCFYIHRKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-15-7-9(2)8-16-12-5-4-10(17(20)21)6-11(12)13(18)14(16)19/h4-6,15H,2-3,7-8H2,1H3.
What are the key properties of 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione?
1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione has a molecular weight of 289.29 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylaminomethyl)prop-2-enyl]-5-nitroindole-2,3-dione is sourced from PubChem (CID 103071868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).