2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one

C12H8N6O3 — CID 135891444

IUPAC2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(N=Cc2cccc([N+](=O)[O-])c2)nc2nc[nH]c12
InChIInChI=1S/C12H8N6O3/c19-11-9-10(15-6-14-9)16-12(17-11)13-5-7-2-1-3-8(4-7)18(20)21/h1-6H,(H2,14,15,16,17,19)
InChIKeyQKOYAJUMZMNFDU-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.30
Rot. Bonds3

About 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one

2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one (PubChem CID 135891444) has the molecular formula C12H8N6O3 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one
PubChem CID135891444
Molecular FormulaC12H8N6O3
Molecular Weight284.24 g/mol
Exact Mass284.07
IUPAC Name2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(N=Cc2cccc([N+](=O)[O-])c2)nc2nc[nH]c12
InChIInChI=1S/C12H8N6O3/c19-11-9-10(15-6-14-9)16-12(17-11)13-5-7-2-1-3-8(4-7)18(20)21/h1-6H,(H2,14,15,16,17,19)
InChIKeyQKOYAJUMZMNFDU-UHFFFAOYSA-N
XLogP1.30
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052
N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one
CID 135491109
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787941
5-nitro-4-[2-(3-nitrophenyl)ethenyl]-1H-imidazole
CID 135541183
2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
CID 159255333
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784
N-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 90985313
6-methyl-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454374
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059660

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one (CID 135891444) is 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one is O=c1[nH]c(N=Cc2cccc([N+](=O)[O-])c2)nc2nc[nH]c12.
What is the InChIKey of 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one?
The InChIKey is QKOYAJUMZMNFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O3/c19-11-9-10(15-6-14-9)16-12(17-11)13-5-7-2-1-3-8(4-7)18(20)21/h1-6H,(H2,14,15,16,17,19).
What are the key properties of 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one?
2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one has a molecular weight of 284.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135891444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).