6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one

C18H13N7O3 — CID 156757072

IUPAC6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one
SMILESO=c1nc2nc(-c3ccccc3)[nH]c2c(NN=Cc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C18H13N7O3/c26-18-22-16-14(20-15(21-16)12-4-2-1-3-5-12)17(23-18)24-19-10-11-6-8-13(9-7-11)25(27)28/h1-10H,(H3,20,21,22,23,24,26)
InChIKeyGQFYVRARFNYHBZ-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.67
Rot. Bonds5

About 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one

6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one (PubChem CID 156757072) has the molecular formula C18H13N7O3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one
PubChem CID156757072
Molecular FormulaC18H13N7O3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one
SMILESO=c1nc2nc(-c3ccccc3)[nH]c2c(NN=Cc2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C18H13N7O3/c26-18-22-16-14(20-15(21-16)12-4-2-1-3-5-12)17(23-18)24-19-10-11-6-8-13(9-7-11)25(27)28/h1-10H,(H3,20,21,22,23,24,26)
InChIKeyGQFYVRARFNYHBZ-UHFFFAOYSA-N
XLogP2.67
TPSA141.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
6-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,7-dihydropurine-2-thione
CID 10781619
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
CID 5339803
6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidine-2,4-dione
CID 3578212
N-[(4-nitrophenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
CID 4230749
N-[(E)-(4-nitrophenyl)methylideneamino]-6-phenyltetrazolo[1,5-b][1,2,4]triazin-7-amine
CID 25107655
N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 86340080
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one?
The IUPAC name of 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one (CID 156757072) is 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one.
What is the SMILES notation for 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one?
The canonical SMILES for 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one is O=c1nc2nc(-c3ccccc3)[nH]c2c(NN=Cc2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one?
The InChIKey is GQFYVRARFNYHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O3/c26-18-22-16-14(20-15(21-16)12-4-2-1-3-5-12)17(23-18)24-19-10-11-6-8-13(9-7-11)25(27)28/h1-10H,(H3,20,21,22,23,24,26).
What are the key properties of 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one?
6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one has a molecular weight of 375.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-8-phenyl-1,7-dihydropurin-2-one is sourced from PubChem (CID 156757072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).