4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine

C12H5Cl2N3O3 — CID 114734359

IUPAC4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1-c1cc2cccc(Cl)c2o1
InChIInChI=1S/C12H5Cl2N3O3/c13-7-3-1-2-6-4-8(20-11(6)7)9-10(17(18)19)12(14)16-5-15-9/h1-5H
InChIKeyYWEVTCRMRXLHCY-UHFFFAOYSA-N
MW310.10 g/mol
LogP4.10
Rot. Bonds2

About 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine

4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine (PubChem CID 114734359) has the molecular formula C12H5Cl2N3O3 and a molecular weight of 310.10 g/mol. Its IUPAC name is 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine
PubChem CID114734359
Molecular FormulaC12H5Cl2N3O3
Molecular Weight310.10 g/mol
Exact Mass308.97
IUPAC Name4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1-c1cc2cccc(Cl)c2o1
InChIInChI=1S/C12H5Cl2N3O3/c13-7-3-1-2-6-4-8(20-11(6)7)9-10(17(18)19)12(14)16-5-15-9/h1-5H
InChIKeyYWEVTCRMRXLHCY-UHFFFAOYSA-N
XLogP4.10
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 54.10
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

5-chloro-4-(7-chloro-1-benzofuran-2-yl)pyrimidine
CID 105371641
N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine
CID 114734671
2-chloro-4-(7-chloro-1-benzofuran-2-yl)-5-fluoropyrimidine
CID 114734336
4-(7-chloro-1-benzofuran-2-yl)-5-methyl-1H-pyrimidin-6-one
CID 136770216
5-(6-chloro-5-nitropyrimidin-4-yl)quinoline
CID 81230889
4-chloro-6-(7-fluoro-1-benzofuran-2-yl)-5-propylpyrimidine
CID 114734319
6-(7-chloro-1-benzofuran-2-yl)-1H-pyrazin-2-one
CID 106521969
4-chloro-6-(3-chloro-5-fluorophenyl)-5-nitropyrimidine
CID 115504731
2-(7-chloro-1-benzofuran-2-yl)pyridine-4-carboxylic acid
CID 115113759
4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine
CID 107290412
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
4-(7-chloro-1-benzofuran-2-yl)-5-fluoro-N-propylpyrimidin-2-amine
CID 114735047

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine (CID 114734359) is 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine is O=[N+]([O-])c1c(Cl)ncnc1-c1cc2cccc(Cl)c2o1.
What is the InChIKey of 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine?
The InChIKey is YWEVTCRMRXLHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2N3O3/c13-7-3-1-2-6-4-8(20-11(6)7)9-10(17(18)19)12(14)16-5-15-9/h1-5H.
What are the key properties of 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine?
4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine has a molecular weight of 310.10 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(7-chloro-1-benzofuran-2-yl)-5-nitropyrimidine is sourced from PubChem (CID 114734359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).