2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C12H10N4O3 — CID 136941302

IUPAC2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2c1CNC2
InChIInChI=1S/C12H10N4O3/c17-12-9-5-13-6-10(9)14-11(15-12)7-2-1-3-8(4-7)16(18)19/h1-4,13H,5-6H2,(H,14,15,17)
InChIKeyBFQAFSKUFDHXND-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.95
Rot. Bonds2

About 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941302) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941302
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2c1CNC2
InChIInChI=1S/C12H10N4O3/c17-12-9-5-13-6-10(9)14-11(15-12)7-2-1-3-8(4-7)16(18)19/h1-4,13H,5-6H2,(H,14,15,17)
InChIKeyBFQAFSKUFDHXND-UHFFFAOYSA-N
XLogP0.95
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
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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Related Compounds

4-hydroxy-5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66287184
2-thiophen-3-yl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941342
5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66315548
2-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941277
2-(4-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136673908
5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
CID 135218133
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
2-(3-nitrophenyl)-1H-quinazoline-4-thione
CID 101182954
5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480138
2-(furan-2-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861622
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941302) is 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2c1CNC2.
What is the InChIKey of 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is BFQAFSKUFDHXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-12-9-5-13-6-10(9)14-11(15-12)7-2-1-3-8(4-7)16(18)19/h1-4,13H,5-6H2,(H,14,15,17).
What are the key properties of 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 258.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).