5-(6-chloro-5-nitropyrimidin-4-yl)quinoline

C13H7ClN4O2 — CID 81230889

IUPAC5-(6-chloro-5-nitropyrimidin-4-yl)quinoline
SMILESO=[N+]([O-])c1c(Cl)ncnc1-c1cccc2ncccc12
InChIInChI=1S/C13H7ClN4O2/c14-13-12(18(19)20)11(16-7-17-13)9-3-1-5-10-8(9)4-2-6-15-10/h1-7H
InChIKeyYJIGOEUHTYYLIP-UHFFFAOYSA-N
MW286.68 g/mol
LogP3.25
Rot. Bonds2

About 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline

5-(6-chloro-5-nitropyrimidin-4-yl)quinoline (PubChem CID 81230889) has the molecular formula C13H7ClN4O2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline.

Molecular Properties

Compound Name5-(6-chloro-5-nitropyrimidin-4-yl)quinoline
PubChem CID81230889
Molecular FormulaC13H7ClN4O2
Molecular Weight286.68 g/mol
Exact Mass286.03
IUPAC Name5-(6-chloro-5-nitropyrimidin-4-yl)quinoline
SMILESO=[N+]([O-])c1c(Cl)ncnc1-c1cccc2ncccc12
InChIInChI=1S/C13H7ClN4O2/c14-13-12(18(19)20)11(16-7-17-13)9-3-1-5-10-8(9)4-2-6-15-10/h1-7H
InChIKeyYJIGOEUHTYYLIP-UHFFFAOYSA-N
XLogP3.25
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 53.25
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-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
5-nitroquinolin-6-ol
CID 3997706
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22531222
4-chloro-5-nitro-6-[4-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 102709028
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537651
5,6-dinitroquinoline
CID 119087514
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
CID 88627944
CID 88627944
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
6-iodo-5-nitroquinoline
CID 119093453

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline?
The IUPAC name of 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline (CID 81230889) is 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline.
What is the SMILES notation for 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline?
The canonical SMILES for 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline is O=[N+]([O-])c1c(Cl)ncnc1-c1cccc2ncccc12.
What is the InChIKey of 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline?
The InChIKey is YJIGOEUHTYYLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O2/c14-13-12(18(19)20)11(16-7-17-13)9-3-1-5-10-8(9)4-2-6-15-10/h1-7H.
What are the key properties of 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline?
5-(6-chloro-5-nitropyrimidin-4-yl)quinoline has a molecular weight of 286.68 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-5-nitropyrimidin-4-yl)quinoline is sourced from PubChem (CID 81230889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).