6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C12H10ClN5O3 — CID 136555763

IUPAC6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(c1ncc([N+](=O)[O-])cc1Cl)C2
InChIInChI=1S/C12H10ClN5O3/c1-6-15-10-5-17(4-8(10)12(19)16-6)11-9(13)2-7(3-14-11)18(20)21/h2-3H,4-5H2,1H3,(H,15,16,19)
InChIKeyRLAMYAXEOARVBB-UHFFFAOYSA-N
MW307.70 g/mol
LogP1.56
Rot. Bonds2

About 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136555763) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136555763
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC Name6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(c1ncc([N+](=O)[O-])cc1Cl)C2
InChIInChI=1S/C12H10ClN5O3/c1-6-15-10-5-17(4-8(10)12(19)16-6)11-9(13)2-7(3-14-11)18(20)21/h2-3H,4-5H2,1H3,(H,15,16,19)
InChIKeyRLAMYAXEOARVBB-UHFFFAOYSA-N
XLogP1.56
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 136555763) is 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(c1ncc([N+](=O)[O-])cc1Cl)C2.
What is the InChIKey of 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is RLAMYAXEOARVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c1-6-15-10-5-17(4-8(10)12(19)16-6)11-9(13)2-7(3-14-11)18(20)21/h2-3H,4-5H2,1H3,(H,15,16,19).
What are the key properties of 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 307.70 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-nitro-2-pyridinyl)-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136555763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).