3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile

C18H14N4O3 — CID 169327950

IUPAC3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C18H14N4O3/c1-9-6-11(4-3-5-19)7-10(2)15(9)22-13(23)8-12-14(16(22)20)18(25)21-17(12)24/h3-4,6-8H,20H2,1-2H3,(H,21,24,25)
InChIKeyMWYSBEZLQAWROZ-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.46
Rot. Bonds2

About 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile

3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 169327950) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID169327950
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C18H14N4O3/c1-9-6-11(4-3-5-19)7-10(2)15(9)22-13(23)8-12-14(16(22)20)18(25)21-17(12)24/h3-4,6-8H,20H2,1-2H3,(H,21,24,25)
InChIKeyMWYSBEZLQAWROZ-UHFFFAOYSA-N
XLogP1.46
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(2,6-difluoro-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328596
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid
CID 169327191
4-amino-5-(2,6-dimethyl-3-methylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330091
4-amino-5-(2-chloro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331307
4-amino-5-(2-fluoro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326835
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
CID 169327158
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-hydroxybenzonitrile
CID 169330386
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
CID 71313211
4-amino-5-(4-bromo-2,6-diethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327103
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-5-fluorobenzonitrile
CID 169331383

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile (CID 169327950) is 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(C=CC#N)cc(C)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is MWYSBEZLQAWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-9-6-11(4-3-5-19)7-10(2)15(9)22-13(23)8-12-14(16(22)20)18(25)21-17(12)24/h3-4,6-8H,20H2,1-2H3,(H,21,24,25).
What are the key properties of 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile?
3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 334.34 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 169327950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).