5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile

C20H10ClN3O3 — CID 11783709

IUPAC5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile
SMILESN#CC1=C(c2ccc(Cl)cc2)C(=O)C(N2C(=O)c3ccccc3C2=O)=C1N
InChIInChI=1S/C20H10ClN3O3/c21-11-7-5-10(6-8-11)15-14(9-22)16(23)17(18(15)25)24-19(26)12-3-1-2-4-13(12)20(24)27/h1-8H,23H2
InChIKeyBBLGHLQMZKVVQY-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.67
Rot. Bonds2

About 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile

5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile (PubChem CID 11783709) has the molecular formula C20H10ClN3O3 and a molecular weight of 375.77 g/mol. Its IUPAC name is 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile
PubChem CID11783709
Molecular FormulaC20H10ClN3O3
Molecular Weight375.77 g/mol
Exact Mass375.04
IUPAC Name5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile
SMILESN#CC1=C(c2ccc(Cl)cc2)C(=O)C(N2C(=O)c3ccccc3C2=O)=C1N
InChIInChI=1S/C20H10ClN3O3/c21-11-7-5-10(6-8-11)15-14(9-22)16(23)17(18(15)25)24-19(26)12-3-1-2-4-13(12)20(24)27/h1-8H,23H2
InChIKeyBBLGHLQMZKVVQY-UHFFFAOYSA-N
XLogP2.67
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile?
The IUPAC name of 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile (CID 11783709) is 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile.
What is the SMILES notation for 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile?
The canonical SMILES for 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile is N#CC1=C(c2ccc(Cl)cc2)C(=O)C(N2C(=O)c3ccccc3C2=O)=C1N.
What is the InChIKey of 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile?
The InChIKey is BBLGHLQMZKVVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClN3O3/c21-11-7-5-10(6-8-11)15-14(9-22)16(23)17(18(15)25)24-19(26)12-3-1-2-4-13(12)20(24)27/h1-8H,23H2.
What are the key properties of 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile?
5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile has a molecular weight of 375.77 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxocyclopenta-1,4-diene-1-carbonitrile is sourced from PubChem (CID 11783709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).