2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C14H13N3O3 — CID 125450645

IUPAC2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)nc2n1CCCC2
InChIInChI=1S/C14H13N3O3/c18-14-9-12(15-13-6-1-2-7-16(13)14)10-4-3-5-11(8-10)17(19)20/h3-5,8-9H,1-2,6-7H2
InChIKeyODPOSYFZRQFTIJ-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.15
Rot. Bonds2

About 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 125450645) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
PubChem CID125450645
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)nc2n1CCCC2
InChIInChI=1S/C14H13N3O3/c18-14-9-12(15-13-6-1-2-7-16(13)14)10-4-3-5-11(8-10)17(19)20/h3-5,8-9H,1-2,6-7H2
InChIKeyODPOSYFZRQFTIJ-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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

(7R)-7-methyl-2-(3-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125450870
2-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridine
CID 59825455
4-(3-nitrophenyl)-2-piperidin-1-ylpyrimidine
CID 66493923
3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
CID 3567443
4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 142998023
3-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridazine
CID 52903888
7-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 102045736
2-pyrimidin-4-yl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 141206790
4-[4-(3-nitrophenyl)pyrimidin-2-yl]morpholine
CID 66493906
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
3-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
CID 122282732
[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
CID 82453456

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 125450645) is 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is O=c1cc(-c2cccc([N+](=O)[O-])c2)nc2n1CCCC2.
What is the InChIKey of 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ODPOSYFZRQFTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-14-9-12(15-13-6-1-2-7-16(13)14)10-4-3-5-11(8-10)17(19)20/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?
2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 271.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 125450645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).