8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C26H20ClN7O4 — CID 3452510

IUPAC8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=CC(Cl)=Cc1ccc([N+](=O)[O-])cc1)n2Cc1cccc2ccccc12
InChIInChI=1S/C26H20ClN7O4/c1-32-23-22(24(35)30-26(32)36)33(15-18-7-4-6-17-5-2-3-8-21(17)18)25(29-23)31-28-14-19(27)13-16-9-11-20(12-10-16)34(37)38/h2-14H,15H2,1H3,(H,29,31)(H,30,35,36)
InChIKeyZCZNNPYXBTZHDL-UHFFFAOYSA-N
MW529.94 g/mol
LogP4.21
Rot. Bonds7

About 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 3452510) has the molecular formula C26H20ClN7O4 and a molecular weight of 529.94 g/mol. Its IUPAC name is 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID3452510
Molecular FormulaC26H20ClN7O4
Molecular Weight529.94 g/mol
Exact Mass529.13
IUPAC Name8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN=CC(Cl)=Cc1ccc([N+](=O)[O-])cc1)n2Cc1cccc2ccccc12
InChIInChI=1S/C26H20ClN7O4/c1-32-23-22(24(35)30-26(32)36)33(15-18-7-4-6-17-5-2-3-8-21(17)18)25(29-23)31-28-14-19(27)13-16-9-11-20(12-10-16)34(37)38/h2-14H,15H2,1H3,(H,29,31)(H,30,35,36)
InChIKeyZCZNNPYXBTZHDL-UHFFFAOYSA-N
XLogP4.21
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.94
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 6016325
7-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 22303658
3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
CID 3779712
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 3102119
8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 22303660
3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]purine-2,6-dione
CID 1420962
7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 98130185
7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 93007767
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 154734890
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 3452510) is 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NN=CC(Cl)=Cc1ccc([N+](=O)[O-])cc1)n2Cc1cccc2ccccc12.
What is the InChIKey of 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is ZCZNNPYXBTZHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN7O4/c1-32-23-22(24(35)30-26(32)36)33(15-18-7-4-6-17-5-2-3-8-21(17)18)25(29-23)31-28-14-19(27)13-16-9-11-20(12-10-16)34(37)38/h2-14H,15H2,1H3,(H,29,31)(H,30,35,36).
What are the key properties of 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 529.94 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 3452510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).