1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile

C14H11N7O5 — CID 47073166

IUPAC1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCn1c(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H11N7O5/c1-18-9(16-11-10(18)12(22)17-14(24)19(11)2)6-20-5-8(21(25)26)3-7(4-15)13(20)23/h3,5H,6H2,1-2H3,(H,17,22,24)
InChIKeyCNLNEYUUXHMBEH-UHFFFAOYSA-N
MW357.29 g/mol
LogP-1.05
Rot. Bonds3

About 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 47073166) has the molecular formula C14H11N7O5 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID47073166
Molecular FormulaC14H11N7O5
Molecular Weight357.29 g/mol
Exact Mass357.08
IUPAC Name1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESCn1c(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H11N7O5/c1-18-9(16-11-10(18)12(22)17-14(24)19(11)2)6-20-5-8(21(25)26)3-7(4-15)13(20)23/h3,5H,6H2,1-2H3,(H,17,22,24)
InChIKeyCNLNEYUUXHMBEH-UHFFFAOYSA-N
XLogP-1.05
TPSA161.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 47073166) is 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile is Cn1c(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is CNLNEYUUXHMBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O5/c1-18-9(16-11-10(18)12(22)17-14(24)19(11)2)6-20-5-8(21(25)26)3-7(4-15)13(20)23/h3,5H,6H2,1-2H3,(H,17,22,24).
What are the key properties of 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 357.29 g/mol, XLogP of -1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 47073166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).