N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one

C14H14N6O4 — CID 135491109

IUPACN,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one
SMILESCN(C)C=O.O=c1[nH]cnc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c12
InChIInChI=1S/C11H7N5O3.C3H7NO/c17-11-8-10(12-5-13-11)15-9(14-8)6-2-1-3-7(4-6)16(18)19;1-4(2)3-5/h1-5H,(H2,12,13,14,15,17);3H,1-2H3
InChIKeyJPINKRQKITXCOQ-UHFFFAOYSA-N
MW330.30 g/mol
LogP0.93
Rot. Bonds3

About N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one

N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one (PubChem CID 135491109) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound NameN,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one
PubChem CID135491109
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC NameN,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one
SMILESCN(C)C=O.O=c1[nH]cnc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c12
InChIInChI=1S/C11H7N5O3.C3H7NO/c17-11-8-10(12-5-13-11)15-9(14-8)6-2-1-3-7(4-6)16(18)19;1-4(2)3-5/h1-5H,(H2,12,13,14,15,17);3H,1-2H3
InChIKeyJPINKRQKITXCOQ-UHFFFAOYSA-N
XLogP0.93
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(3-nitrophenyl)methylideneamino]-1,7-dihydropurin-6-one
CID 135891444
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CID 66287184
5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66315548
2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941302
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CID 101182954
2-phenyl-1,7-dihydropurin-6-one
CID 135531822
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CID 3106584
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8-amino-7-(3-nitrophenyl)-1H-purin-6-one
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CID 129286598
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CID 90985313

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one?
The IUPAC name of N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one (CID 135491109) is N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one.
What is the SMILES notation for N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one?
The canonical SMILES for N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one is CN(C)C=O.O=c1[nH]cnc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c12.
What is the InChIKey of N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one?
The InChIKey is JPINKRQKITXCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3.C3H7NO/c17-11-8-10(12-5-13-11)15-9(14-8)6-2-1-3-7(4-6)16(18)19;1-4(2)3-5/h1-5H,(H2,12,13,14,15,17);3H,1-2H3.
What are the key properties of N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one?
N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one has a molecular weight of 330.30 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;8-(3-nitrophenyl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135491109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).