2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one

C13H13N3O3 — CID 101103833

IUPAC2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC/C=C/Cc1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-3-4-5-10-12(16(18)19)13(17)15-7-6-9(2)8-11(15)14-10/h3-4,6-8H,5H2,1-2H3/b4-3+
InChIKeyQVZOYMWOEHDXIT-ONEGZZNKSA-N
MW259.26 g/mol
LogP2.03
Rot. Bonds3

About 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 101103833) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID101103833
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC/C=C/Cc1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-3-4-5-10-12(16(18)19)13(17)15-7-6-9(2)8-11(15)14-10/h3-4,6-8H,5H2,1-2H3/b4-3+
InChIKeyQVZOYMWOEHDXIT-ONEGZZNKSA-N
XLogP2.03
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-methyl-3-(8-methyl-3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)prop-2-enoate
CID 11278538
2-chloro-7-methyl-3-nitroimidazo[1,2-a]pyridine
CID 28945252
4,8-dimethylpyrido[1,2-a]pyrimidin-2-one
CID 599966
3-methyl-7-nitropyrido[1,2-a]benzimidazole
CID 2972009
7-methyl-1-nitroimidazo[1,5-a]pyridine-3-carbaldehyde
CID 83882180
(7-methyl-1-nitroimidazo[1,5-a]pyridin-3-yl)methanamine
CID 83882695
2,7-dimethyl-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 24862942
1-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)propan-2-one
CID 84670710
7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46398536
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133375847
5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
CID 13142789

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 101103833) is 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one is C/C=C/Cc1nc2cc(C)ccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QVZOYMWOEHDXIT-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-4-5-10-12(16(18)19)13(17)15-7-6-9(2)8-11(15)14-10/h3-4,6-8H,5H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 259.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-8-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 101103833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).