2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde

C12H8FN3O4 — CID 114417001

IUPAC2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde
SMILESCc1cc(Oc2ncc(C=O)cn2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8FN3O4/c1-7-2-11(9(13)3-10(7)16(18)19)20-12-14-4-8(6-17)5-15-12/h2-6H,1H3
InChIKeyJMEANILLHWKVAW-UHFFFAOYSA-N
MW277.21 g/mol
LogP2.44
Rot. Bonds4

About 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde

2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde (PubChem CID 114417001) has the molecular formula C12H8FN3O4 and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde
PubChem CID114417001
Molecular FormulaC12H8FN3O4
Molecular Weight277.21 g/mol
Exact Mass277.05
IUPAC Name2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde
SMILESCc1cc(Oc2ncc(C=O)cn2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8FN3O4/c1-7-2-11(9(13)3-10(7)16(18)19)20-12-14-4-8(6-17)5-15-12/h2-6H,1H3
InChIKeyJMEANILLHWKVAW-UHFFFAOYSA-N
XLogP2.44
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylpyridine-3-carbaldehyde
CID 114417002
6-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-3-carbaldehyde
CID 114417003
2-bromo-5-(2-fluoro-5-methyl-4-nitrophenoxy)pyrazine
CID 112754869
2-(2-fluoro-6-nitrophenoxy)pyrimidine-5-carbaldehyde
CID 104831877
2-chloro-4-(2-fluoro-5-methyl-4-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 114416610
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
4-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpyrimidine
CID 114416597
6-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 114416376
6-(4-fluoro-2-nitrophenoxy)-5-methylpyridine-3-carbaldehyde
CID 80631158
4-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 114418383
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde (CID 114417001) is 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde is Cc1cc(Oc2ncc(C=O)cn2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde?
The InChIKey is JMEANILLHWKVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O4/c1-7-2-11(9(13)3-10(7)16(18)19)20-12-14-4-8(6-17)5-15-12/h2-6H,1H3.
What are the key properties of 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde?
2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde has a molecular weight of 277.21 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114417001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).