8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione

C18H18ClN7O4 — CID 6016325

IUPAC8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(N/N=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18ClN7O4/c1-4-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12(19)9-11-5-7-13(8-6-11)26(29)30/h5-10H,4H2,1-3H3,(H,21,22)/b12-9-,20-10-
InChIKeyKMZWXZPDRSTDCY-HKXUYCNZSA-N
MW431.84 g/mol
LogP2.04
Rot. Bonds6

About 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione

8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione (PubChem CID 6016325) has the molecular formula C18H18ClN7O4 and a molecular weight of 431.84 g/mol. Its IUPAC name is 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
PubChem CID6016325
Molecular FormulaC18H18ClN7O4
Molecular Weight431.84 g/mol
Exact Mass431.11
IUPAC Name8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(N/N=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18ClN7O4/c1-4-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12(19)9-11-5-7-13(8-6-11)26(29)30/h5-10H,4H2,1-3H3,(H,21,22)/b12-9-,20-10-
InChIKeyKMZWXZPDRSTDCY-HKXUYCNZSA-N
XLogP2.04
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 ≤ 52.04
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-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 92912363
8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3452510
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 3577710
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 40830865
7-ethyl-8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3765780

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione (CID 6016325) is 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione is CCn1c(N/N=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is KMZWXZPDRSTDCY-HKXUYCNZSA-N. The full InChI is InChI=1S/C18H18ClN7O4/c1-4-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12(19)9-11-5-7-13(8-6-11)26(29)30/h5-10H,4H2,1-3H3,(H,21,22)/b12-9-,20-10-.
What are the key properties of 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione?
8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 431.84 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6016325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).