(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

C14H13N3O3 — CID 125450870

IUPAC(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1Cc2nc(-c3cccc([N+](=O)[O-])c3)cc(=O)n2C1
InChIInChI=1S/C14H13N3O3/c1-9-5-13-15-12(7-14(18)16(13)8-9)10-3-2-4-11(6-10)17(19)20/h2-4,6-7,9H,5,8H2,1H3/t9-/m1/s1
InChIKeySFIXJCFAORYBBW-SECBINFHSA-N
MW271.28 g/mol
LogP2.01
Rot. Bonds2

About (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 125450870) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
PubChem CID125450870
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1Cc2nc(-c3cccc([N+](=O)[O-])c3)cc(=O)n2C1
InChIInChI=1S/C14H13N3O3/c1-9-5-13-15-12(7-14(18)16(13)8-9)10-3-2-4-11(6-10)17(19)20/h2-4,6-7,9H,5,8H2,1H3/t9-/m1/s1
InChIKeySFIXJCFAORYBBW-SECBINFHSA-N
XLogP2.01
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 ≤ 52.01
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

2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 125450645
5-cyclopropyl-1-methyl-3-(3-nitrophenyl)pyrazole
CID 154683142
2-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridine
CID 59825455
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58012096
2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one
CID 22172974
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557
4-(3-nitrophenyl)-2-piperidin-1-ylpyrimidine
CID 66493923
[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
CID 82453456
1-(4-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55334112
N-[[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 82453445
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The IUPAC name of (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (CID 125450870) is (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The canonical SMILES for (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is C[C@@H]1Cc2nc(-c3cccc([N+](=O)[O-])c3)cc(=O)n2C1.
What is the InChIKey of (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The InChIKey is SFIXJCFAORYBBW-SECBINFHSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9-5-13-15-12(7-14(18)16(13)8-9)10-3-2-4-11(6-10)17(19)20/h2-4,6-7,9H,5,8H2,1H3/t9-/m1/s1.
What are the key properties of (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 271.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 125450870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).