4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H15N3O2 — CID 3962879

IUPAC4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1cccc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H15N3O2/c1-17-6-2-3-11(17)8-16-18-14(19)12-9-4-5-10(7-9)13(12)15(18)20/h2-6,8-10,12-13H,7H2,1H3
InChIKeyOJFQMSGBXMBSTD-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.17
Rot. Bonds2

About 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3962879) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3962879
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1cccc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H15N3O2/c1-17-6-2-3-11(17)8-16-18-14(19)12-9-4-5-10(7-9)13(12)15(18)20/h2-6,8-10,12-13H,7H2,1H3
InChIKeyOJFQMSGBXMBSTD-UHFFFAOYSA-N
XLogP1.17
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411774
(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413542
(1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414088
(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410470
(1R,2S,6S,7R)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160787
(1R,2S,6S,7R)-4-[(Z)-furan-2-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536939
(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
(1R,2R,6S,7R)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23350559
4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4665056
(1R,2S,6S,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539741
4-[(3-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2932053
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3962879) is 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cn1cccc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OJFQMSGBXMBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-17-6-2-3-11(17)8-16-18-14(19)12-9-4-5-10(7-9)13(12)15(18)20/h2-6,8-10,12-13H,7H2,1H3.
What are the key properties of 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 269.30 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3962879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).