2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole

C13H8ClFN4O2 — CID 175965406

IUPAC2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole
SMILESCn1c(-c2nc(Cl)ncc2F)cc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H8ClFN4O2/c1-18-10-5-8(19(20)21)3-2-7(10)4-11(18)12-9(15)6-16-13(14)17-12/h2-6H,1H3
InChIKeyFULHOZOKALVJIM-UHFFFAOYSA-N
MW306.68 g/mol
LogP3.34
Rot. Bonds2

About 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole

2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole (PubChem CID 175965406) has the molecular formula C13H8ClFN4O2 and a molecular weight of 306.68 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole.

Molecular Properties

Compound Name2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole
PubChem CID175965406
Molecular FormulaC13H8ClFN4O2
Molecular Weight306.68 g/mol
Exact Mass306.03
IUPAC Name2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole
SMILESCn1c(-c2nc(Cl)ncc2F)cc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H8ClFN4O2/c1-18-10-5-8(19(20)21)3-2-7(10)4-11(18)12-9(15)6-16-13(14)17-12/h2-6H,1H3
InChIKeyFULHOZOKALVJIM-UHFFFAOYSA-N
XLogP3.34
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 53.34
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

2-chloro-5-fluoro-4-(4-fluoro-3-nitrophenyl)pyrimidine
CID 135346621
1-methyl-6-nitroindole-2-carbaldehyde
CID 105455916
5-chloro-4-(2-fluoro-5-nitrophenyl)-1-methylpyrazole
CID 175582721
3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole
CID 156565776
1-methyl-6-nitroquinazolin-2-one
CID 135386678
2-(2,5-dichloropyrimidin-4-yl)-3-methyl-5-nitro-1H-indole
CID 175965411
2-(1-methyl-6-nitroindol-2-yl)ethynyl-tri(propan-2-yl)silane
CID 134946923
1-butyl-6-nitroindazole
CID 155169975
2-chloro-5-fluoro-4-(2-propylpyrazol-3-yl)pyrimidine
CID 79078668
1-(5-chloropentyl)-6-nitroindazole
CID 43348333
1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole
CID 67283381
5-(2-chloro-5-fluoropyrimidin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyridine
CID 155282165

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole?
The IUPAC name of 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole (CID 175965406) is 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole.
What is the SMILES notation for 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole?
The canonical SMILES for 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole is Cn1c(-c2nc(Cl)ncc2F)cc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole?
The InChIKey is FULHOZOKALVJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O2/c1-18-10-5-8(19(20)21)3-2-7(10)4-11(18)12-9(15)6-16-13(14)17-12/h2-6H,1H3.
What are the key properties of 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole?
2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole has a molecular weight of 306.68 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-methyl-6-nitroindole is sourced from PubChem (CID 175965406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).