2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium

C12H9N4O2+ — CID 4074899

IUPAC2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium
SMILESO=[N+]([O-])c1ccc(-c2c[n+]3cccnc3[nH]2)cc1
InChIInChI=1S/C12H8N4O2/c17-16(18)10-4-2-9(3-5-10)11-8-15-7-1-6-13-12(15)14-11/h1-8H/p+1
InChIKeyVUTPRDYSRJDBRS-UHFFFAOYSA-O
MW241.23 g/mol
LogP1.72
Rot. Bonds2

About 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium

2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium (PubChem CID 4074899) has the molecular formula C12H9N4O2+ and a molecular weight of 241.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium
PubChem CID4074899
Molecular FormulaC12H9N4O2+
Molecular Weight241.23 g/mol
Exact Mass241.07
IUPAC Name2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium
SMILESO=[N+]([O-])c1ccc(-c2c[n+]3cccnc3[nH]2)cc1
InChIInChI=1S/C12H8N4O2/c17-16(18)10-4-2-9(3-5-10)11-8-15-7-1-6-13-12(15)14-11/h1-8H/p+1
InChIKeyVUTPRDYSRJDBRS-UHFFFAOYSA-O
XLogP1.72
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-(1H-imidazo[1,2-a]pyrimidin-4-ium-2-yl)benzenesulfonamide
CID 4740479
2-(4-nitrophenyl)-[1,3]oxazolo[3,2-a]pyrimidin-4-ium perchlorate
CID 139225257
2-(3-nitrophenyl)-1H-imidazo[1,2-a]pyridin-4-ium
CID 4290496
6-(4-nitrophenyl)-1H-pyridin-2-one
CID 122200181
N-methyl-5-(4-nitrophenyl)-1H-imidazol-2-amine
CID 53303103
4-(4-nitrophenyl)-3H-1,3-oxazole-2-thione
CID 106799039
2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 43654581
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
2-(4-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476417
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
5-(1-methylpyridin-1-ium-4-yl)-2-(4-nitrophenyl)pyrimidine
CID 22416333
(S)-(4-nitrophenyl)-[5-(4-nitrophenyl)-1H-imidazol-2-yl]methanol
CID 95864954

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium?
The IUPAC name of 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium (CID 4074899) is 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium.
What is the SMILES notation for 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium?
The canonical SMILES for 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium is O=[N+]([O-])c1ccc(-c2c[n+]3cccnc3[nH]2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium?
The InChIKey is VUTPRDYSRJDBRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8N4O2/c17-16(18)10-4-2-9(3-5-10)11-8-15-7-1-6-13-12(15)14-11/h1-8H/p+1.
What are the key properties of 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium?
2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium has a molecular weight of 241.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1H-imidazo[1,2-a]pyrimidin-4-ium is sourced from PubChem (CID 4074899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).