2-nitro-3-pyrimidin-5-ylbenzaldehyde

C11H7N3O3 — CID 170759857

IUPAC2-nitro-3-pyrimidin-5-ylbenzaldehyde
SMILESO=Cc1cccc(-c2cncnc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7N3O3/c15-6-8-2-1-3-10(11(8)14(16)17)9-4-12-7-13-5-9/h1-7H
InChIKeyVINODZCQFBQYNS-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.86
Rot. Bonds3

About 2-nitro-3-pyrimidin-5-ylbenzaldehyde

2-nitro-3-pyrimidin-5-ylbenzaldehyde (PubChem CID 170759857) has the molecular formula C11H7N3O3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-nitro-3-pyrimidin-5-ylbenzaldehyde.

Molecular Properties

Compound Name2-nitro-3-pyrimidin-5-ylbenzaldehyde
PubChem CID170759857
Molecular FormulaC11H7N3O3
Molecular Weight229.20 g/mol
Exact Mass229.05
IUPAC Name2-nitro-3-pyrimidin-5-ylbenzaldehyde
SMILESO=Cc1cccc(-c2cncnc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7N3O3/c15-6-8-2-1-3-10(11(8)14(16)17)9-4-12-7-13-5-9/h1-7H
InChIKeyVINODZCQFBQYNS-UHFFFAOYSA-N
XLogP1.86
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-nitro-3-sulfanylbenzaldehyde
CID 89138757
2-nitro-3-pyridin-3-ylphenol
CID 20564355
2-phenylmethoxy-3-pyrimidin-5-ylbenzaldehyde
CID 171037619
3-(2-pyrimidin-5-ylphenyl)prop-2-enal
CID 173239002
ethane;3-methyl-2-nitrobenzaldehyde;propane
CID 165131834
5-bromo-4-nitropyridine-3-carbaldehyde
CID 131052824
2-formyl-6-nitrophenolate
CID 4158950
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
sodium 2-nitrobenzaldehyde
CID 23669302
3-(4-hydroxypiperidin-1-yl)-2-nitrobenzaldehyde
CID 19094720
2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
CID 160754801
3-methyl-4-nitro-5-phenylpyridine
CID 133095647

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-pyrimidin-5-ylbenzaldehyde?
The IUPAC name of 2-nitro-3-pyrimidin-5-ylbenzaldehyde (CID 170759857) is 2-nitro-3-pyrimidin-5-ylbenzaldehyde.
What is the SMILES notation for 2-nitro-3-pyrimidin-5-ylbenzaldehyde?
The canonical SMILES for 2-nitro-3-pyrimidin-5-ylbenzaldehyde is O=Cc1cccc(-c2cncnc2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-pyrimidin-5-ylbenzaldehyde?
The InChIKey is VINODZCQFBQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c15-6-8-2-1-3-10(11(8)14(16)17)9-4-12-7-13-5-9/h1-7H.
What are the key properties of 2-nitro-3-pyrimidin-5-ylbenzaldehyde?
2-nitro-3-pyrimidin-5-ylbenzaldehyde has a molecular weight of 229.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-pyrimidin-5-ylbenzaldehyde is sourced from PubChem (CID 170759857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).