5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one

C7H6N4O3 — CID 165130537

IUPAC5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1cc([N+](=O)[O-])c2nc[nH]c(=O)c21
InChIInChI=1S/C7H6N4O3/c1-10-2-4(11(13)14)5-6(10)7(12)9-3-8-5/h2-3H,1H3,(H,8,9,12)
InChIKeyDQYSOFFSITVEQO-UHFFFAOYSA-N
MW194.15 g/mol
LogP0.17
Rot. Bonds1

About 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one

5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 165130537) has the molecular formula C7H6N4O3 and a molecular weight of 194.15 g/mol. Its IUPAC name is 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID165130537
Molecular FormulaC7H6N4O3
Molecular Weight194.15 g/mol
Exact Mass194.04
IUPAC Name5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1cc([N+](=O)[O-])c2nc[nH]c(=O)c21
InChIInChI=1S/C7H6N4O3/c1-10-2-4(11(13)14)5-6(10)7(12)9-3-8-5/h2-3H,1H3,(H,8,9,12)
InChIKeyDQYSOFFSITVEQO-UHFFFAOYSA-N
XLogP0.17
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 165130537) is 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cn1cc([N+](=O)[O-])c2nc[nH]c(=O)c21.
What is the InChIKey of 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DQYSOFFSITVEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3/c1-10-2-4(11(13)14)5-6(10)7(12)9-3-8-5/h2-3H,1H3,(H,8,9,12).
What are the key properties of 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one?
5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 194.15 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 165130537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).