(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

C14H13N3O3 — CID 125451132

IUPAC(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1CCc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n21
InChIInChI=1S/C14H13N3O3/c1-9-2-7-13-15-12(8-14(18)16(9)13)10-3-5-11(6-4-10)17(19)20/h3-6,8-9H,2,7H2,1H3/t9-/m1/s1
InChIKeyYOSCGUMZTKFLRM-SECBINFHSA-N
MW271.28 g/mol
LogP2.33
Rot. Bonds2

About (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 125451132) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
PubChem CID125451132
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1CCc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n21
InChIInChI=1S/C14H13N3O3/c1-9-2-7-13-15-12(8-14(18)16(9)13)10-3-5-11(6-4-10)17(19)20/h3-6,8-9H,2,7H2,1H3/t9-/m1/s1
InChIKeyYOSCGUMZTKFLRM-SECBINFHSA-N
XLogP2.33
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
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

6-methyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 10725517
(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125450870
4-methyl-6-(4-nitrophenyl)pyridine-2-carbonitrile
CID 20537539
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 3764450
4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158
7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 3343852
3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 86665885
(1R)-7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 7312400
2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450645
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
5-chloro-1-ethyl-3-(4-nitrophenyl)pyrazole
CID 12061634

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The IUPAC name of (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (CID 125451132) is (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The canonical SMILES for (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is C[C@@H]1CCc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n21.
What is the InChIKey of (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The InChIKey is YOSCGUMZTKFLRM-SECBINFHSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-2-7-13-15-12(8-14(18)16(9)13)10-3-5-11(6-4-10)17(19)20/h3-6,8-9H,2,7H2,1H3/t9-/m1/s1.
What are the key properties of (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 271.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 125451132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).