1-(5-nitropyrimidin-2-yl)propan-2-one

C7H7N3O3 — CID 63198896

IUPAC1-(5-nitropyrimidin-2-yl)propan-2-one
SMILESCC(=O)Cc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C7H7N3O3/c1-5(11)2-7-8-3-6(4-9-7)10(12)13/h3-4H,2H2,1H3
InChIKeyGGQDGRJZGHRGOI-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.52
Rot. Bonds3

About 1-(5-nitropyrimidin-2-yl)propan-2-one

1-(5-nitropyrimidin-2-yl)propan-2-one (PubChem CID 63198896) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 1-(5-nitropyrimidin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-nitropyrimidin-2-yl)propan-2-one
PubChem CID63198896
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name1-(5-nitropyrimidin-2-yl)propan-2-one
SMILESCC(=O)Cc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C7H7N3O3/c1-5(11)2-7-8-3-6(4-9-7)10(12)13/h3-4H,2H2,1H3
InChIKeyGGQDGRJZGHRGOI-UHFFFAOYSA-N
XLogP0.52
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.52
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

1-(5-tert-butylpyrimidin-2-yl)propan-2-one
CID 165372273
2-(5-nitropyrimidin-2-yl)acetonitrile
CID 63204082
1-(5-nitropyrimidin-2-yl)-N-propylbutan-2-amine
CID 63202169
5-nitro-N-propylpyridine-2-carboxamide
CID 21405282
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
2-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 61147205
1-(5-nitro-2-pyridinyl)butan-2-one
CID 63199129
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one
CID 123465261
N-methyl-1-(5-nitropyrimidin-2-yl)pentan-2-amine
CID 63199835
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
N-methyl-2-(5-nitropyrimidin-2-yl)oxyethanamine
CID 62349046

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitropyrimidin-2-yl)propan-2-one?
The IUPAC name of 1-(5-nitropyrimidin-2-yl)propan-2-one (CID 63198896) is 1-(5-nitropyrimidin-2-yl)propan-2-one.
What is the SMILES notation for 1-(5-nitropyrimidin-2-yl)propan-2-one?
The canonical SMILES for 1-(5-nitropyrimidin-2-yl)propan-2-one is CC(=O)Cc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(5-nitropyrimidin-2-yl)propan-2-one?
The InChIKey is GGQDGRJZGHRGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-5(11)2-7-8-3-6(4-9-7)10(12)13/h3-4H,2H2,1H3.
What are the key properties of 1-(5-nitropyrimidin-2-yl)propan-2-one?
1-(5-nitropyrimidin-2-yl)propan-2-one has a molecular weight of 181.15 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitropyrimidin-2-yl)propan-2-one is sourced from PubChem (CID 63198896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).