2-chloro-4-methoxy-5-nitropyrimidine

C5H4ClN3O3 — CID 3801616

IUPAC2-chloro-4-methoxy-5-nitropyrimidine
SMILESCOc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C5H4ClN3O3/c1-12-4-3(9(10)11)2-7-5(6)8-4/h2H,1H3
InChIKeyJMFJZBKFBHAICF-UHFFFAOYSA-N
MW189.56 g/mol
LogP1.05
Rot. Bonds2

About 2-chloro-4-methoxy-5-nitropyrimidine

2-chloro-4-methoxy-5-nitropyrimidine (PubChem CID 3801616) has the molecular formula C5H4ClN3O3 and a molecular weight of 189.56 g/mol. Its IUPAC name is 2-chloro-4-methoxy-5-nitropyrimidine.

Molecular Properties

Compound Name2-chloro-4-methoxy-5-nitropyrimidine
PubChem CID3801616
Molecular FormulaC5H4ClN3O3
Molecular Weight189.56 g/mol
Exact Mass188.99
IUPAC Name2-chloro-4-methoxy-5-nitropyrimidine
SMILESCOc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C5H4ClN3O3/c1-12-4-3(9(10)11)2-7-5(6)8-4/h2H,1H3
InChIKeyJMFJZBKFBHAICF-UHFFFAOYSA-N
XLogP1.05
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.56
LogP ≤ 51.05
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-4-[(6-methyl-3-pyridinyl)oxy]-5-nitropyrimidine
CID 114044250
2-chloro-4-(2-cyclopropylethoxy)-5-nitropyrimidine
CID 106201301
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
2-chloro-4-(3-ethylphenoxy)-5-nitropyrimidine
CID 114044199
2-chloro-4-(4,5-dichloro-2-nitrophenoxy)-5-methylpyrimidine
CID 107499651
3,4-difluoro-2-methoxy-5-nitropyridine
CID 174616976
3-chloro-4-(difluoromethyl)-2-methoxy-5-nitropyridine
CID 134686343
2-chloro-4-methoxy-5-methylpyrimidine
CID 11051933
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
2-chloro-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 40517396
[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol
CID 114044249
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-5-nitropyrimidine?
The IUPAC name of 2-chloro-4-methoxy-5-nitropyrimidine (CID 3801616) is 2-chloro-4-methoxy-5-nitropyrimidine.
What is the SMILES notation for 2-chloro-4-methoxy-5-nitropyrimidine?
The canonical SMILES for 2-chloro-4-methoxy-5-nitropyrimidine is COc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-methoxy-5-nitropyrimidine?
The InChIKey is JMFJZBKFBHAICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O3/c1-12-4-3(9(10)11)2-7-5(6)8-4/h2H,1H3.
What are the key properties of 2-chloro-4-methoxy-5-nitropyrimidine?
2-chloro-4-methoxy-5-nitropyrimidine has a molecular weight of 189.56 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-5-nitropyrimidine is sourced from PubChem (CID 3801616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).