(2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one

C19H18N4O3 — CID 166401022

IUPAC(2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CC2=C(C1)CN(C(=O)c1ccc3nonc3c1)C2
InChIInChI=1S/C19H18N4O3/c1-2-3-4-5-18(24)22-9-14-11-23(12-15(14)10-22)19(25)13-6-7-16-17(8-13)21-26-20-16/h2-8H,9-12H2,1H3/b3-2+,5-4+
InChIKeyJVTAJCFHMKZQAD-MQQKCMAXSA-N
MW350.38 g/mol
LogP1.95
Rot. Bonds3

About (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one (PubChem CID 166401022) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one
PubChem CID166401022
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CC2=C(C1)CN(C(=O)c1ccc3nonc3c1)C2
InChIInChI=1S/C19H18N4O3/c1-2-3-4-5-18(24)22-9-14-11-23(12-15(14)10-22)19(25)13-6-7-16-17(8-13)21-26-20-16/h2-8H,9-12H2,1H3/b3-2+,5-4+
InChIKeyJVTAJCFHMKZQAD-MQQKCMAXSA-N
XLogP1.95
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70755584
2,1,3-benzoxadiazol-5-yl-[4-[3-(dimethylamino)propoxy]piperidin-1-yl]methanone
CID 122134713
2,1,3-benzoxadiazole-5-carboxamide
CID 22335030
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 56908568
2,1,3-benzoxadiazol-5-yl-[2-(1-methylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
CID 3866208
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577
3-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 3364678
2,1,3-benzoxadiazole-5-carbohydrazide
CID 2735455
2,1,3-benzoxadiazol-5-yl-[(2R)-2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97147736
N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25103066
N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide
CID 2821550
2,1,3-benzoxadiazol-5-yl-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70763307

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one (CID 166401022) is (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CC2=C(C1)CN(C(=O)c1ccc3nonc3c1)C2.
What is the InChIKey of (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one?
The InChIKey is JVTAJCFHMKZQAD-MQQKCMAXSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-3-4-5-18(24)22-9-14-11-23(12-15(14)10-22)19(25)13-6-7-16-17(8-13)21-26-20-16/h2-8H,9-12H2,1H3/b3-2+,5-4+.
What are the key properties of (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one has a molecular weight of 350.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[5-(2,1,3-benzoxadiazole-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 166401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).