2-(4-nitrophenyl)-1H-pyrimidin-6-one

C10H7N3O3 — CID 43654581

IUPAC2-(4-nitrophenyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C10H7N3O3/c14-9-5-6-11-10(12-9)7-1-3-8(4-2-7)13(15)16/h1-6H,(H,11,12,14)
InChIKeyDZJXMGGEQVRRDZ-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.35
Rot. Bonds2

About 2-(4-nitrophenyl)-1H-pyrimidin-6-one

2-(4-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 43654581) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID43654581
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name2-(4-nitrophenyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C10H7N3O3/c14-9-5-6-11-10(12-9)7-1-3-8(4-2-7)13(15)16/h1-6H,(H,11,12,14)
InChIKeyDZJXMGGEQVRRDZ-UHFFFAOYSA-N
XLogP1.35
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476417
2-(4-phenylphenyl)-1H-pyrimidin-6-one
CID 43654623
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
CID 90705993
6-(4-nitrophenyl)-1H-pyridin-2-one
CID 122200181
3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463622
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
CID 70248032
3-(4-nitrophenyl)-1H-pyridazin-6-one
CID 10921934
2-(4-amino-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 82471766
5-(4-nitrophenoxy)-1H-1,8-naphthyridin-2-one
CID 22936880
N-(4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2960166
2-[[4-nitro-2-(trichloromethyl)phenyl]disulfanyl]-1H-pyrimidin-6-one
CID 12763563

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-nitrophenyl)-1H-pyrimidin-6-one (CID 43654581) is 2-(4-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-nitrophenyl)-1H-pyrimidin-6-one is O=c1ccnc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 2-(4-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is DZJXMGGEQVRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c14-9-5-6-11-10(12-9)7-1-3-8(4-2-7)13(15)16/h1-6H,(H,11,12,14).
What are the key properties of 2-(4-nitrophenyl)-1H-pyrimidin-6-one?
2-(4-nitrophenyl)-1H-pyrimidin-6-one has a molecular weight of 217.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 43654581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).