2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one

C11H11N7O3 — CID 135993085

IUPAC2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one
SMILESCn1cc([N+](=O)[O-])cc1Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H11N7O3/c1-16-3-7(18(20)21)2-6(16)4-17-5-13-8-9(17)14-11(12)15-10(8)19/h2-3,5H,4H2,1H3,(H3,12,14,15,19)
InChIKeyBOCOKOCGFGBTKN-UHFFFAOYSA-N
MW289.26 g/mol
LogP-0.00
Rot. Bonds3

About 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one

2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one (PubChem CID 135993085) has the molecular formula C11H11N7O3 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one
PubChem CID135993085
Molecular FormulaC11H11N7O3
Molecular Weight289.26 g/mol
Exact Mass289.09
IUPAC Name2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one
SMILESCn1cc([N+](=O)[O-])cc1Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H11N7O3/c1-16-3-7(18(20)21)2-6(16)4-17-5-13-8-9(17)14-11(12)15-10(8)19/h2-3,5H,4H2,1H3,(H3,12,14,15,19)
InChIKeyBOCOKOCGFGBTKN-UHFFFAOYSA-N
XLogP-0.00
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one (CID 135993085) is 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one is Cn1cc([N+](=O)[O-])cc1Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one?
The InChIKey is BOCOKOCGFGBTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O3/c1-16-3-7(18(20)21)2-6(16)4-17-5-13-8-9(17)14-11(12)15-10(8)19/h2-3,5H,4H2,1H3,(H3,12,14,15,19).
What are the key properties of 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one?
2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one has a molecular weight of 289.26 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1-methyl-4-nitropyrrol-2-yl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135993085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).