7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

C18H18ClN7O4 — CID 92912363

IUPAC7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18ClN7O4/c1-11(19)8-9-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12-4-6-13(7-5-12)26(29)30/h4-8,10H,9H2,1-3H3,(H,21,22)/b11-8+,20-10+
InChIKeyDEMNSCLTSPKAQX-XNXZNTANSA-N
MW431.84 g/mol
LogP1.93
Rot. Bonds6

About 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (PubChem CID 92912363) has the molecular formula C18H18ClN7O4 and a molecular weight of 431.84 g/mol. Its IUPAC name is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
PubChem CID92912363
Molecular FormulaC18H18ClN7O4
Molecular Weight431.84 g/mol
Exact Mass431.11
IUPAC Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18ClN7O4/c1-11(19)8-9-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12-4-6-13(7-5-12)26(29)30/h4-8,10H,9H2,1-3H3,(H,21,22)/b11-8+,20-10+
InChIKeyDEMNSCLTSPKAQX-XNXZNTANSA-N
XLogP1.93
TPSA129.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 1418199
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3738631
8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 6016325
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-[(E)-3-chlorobut-2-enyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 6341383
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104096
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3727636

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (CID 92912363) is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is C/C(Cl)=C\Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is DEMNSCLTSPKAQX-XNXZNTANSA-N. The full InChI is InChI=1S/C18H18ClN7O4/c1-11(19)8-9-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12-4-6-13(7-5-12)26(29)30/h4-8,10H,9H2,1-3H3,(H,21,22)/b11-8+,20-10+.
What are the key properties of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 431.84 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 92912363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).