[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol

C11H8ClN3O4 — CID 114044249

IUPAC[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol
SMILESO=[N+]([O-])c1cnc(Cl)nc1Oc1cccc(CO)c1
InChIInChI=1S/C11H8ClN3O4/c12-11-13-5-9(15(17)18)10(14-11)19-8-3-1-2-7(4-8)6-16/h1-5,16H,6H2
InChIKeyHBQKDJIGNDTNSY-UHFFFAOYSA-N
MW281.66 g/mol
LogP2.32
Rot. Bonds4

About [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol

[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol (PubChem CID 114044249) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol.

Molecular Properties

Compound Name[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol
PubChem CID114044249
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol
SMILESO=[N+]([O-])c1cnc(Cl)nc1Oc1cccc(CO)c1
InChIInChI=1S/C11H8ClN3O4/c12-11-13-5-9(15(17)18)10(14-11)19-8-3-1-2-7(4-8)6-16/h1-5,16H,6H2
InChIKeyHBQKDJIGNDTNSY-UHFFFAOYSA-N
XLogP2.32
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-ethylphenoxy)-5-nitropyrimidine
CID 114044199
2-chloro-4-[(6-methyl-3-pyridinyl)oxy]-5-nitropyrimidine
CID 114044250
[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]methanol
CID 79869651
6-chloro-2-(3-ethylphenoxy)-3-nitropyridine
CID 43330215
2-chloro-5-methyl-4-(3-nitrophenoxy)pyrimidine
CID 79076239
[3-(2-methyl-6-nitrophenoxy)phenyl]methanol
CID 115553970
[3-[(4-nitro-2-pyridinyl)oxy]phenyl]methanol
CID 79869655
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol
CID 79870729
2-chloro-4-(3-ethylphenoxy)-5-fluoropyrimidine
CID 79081904
[5-methyl-6-(3-nitrophenoxy)-3-pyridinyl]methanol
CID 80629220
6-(3-ethylphenoxy)-5-nitropyridin-2-amine
CID 80860522

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol?
The IUPAC name of [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol (CID 114044249) is [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol.
What is the SMILES notation for [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol?
The canonical SMILES for [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol is O=[N+]([O-])c1cnc(Cl)nc1Oc1cccc(CO)c1.
What is the InChIKey of [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol?
The InChIKey is HBQKDJIGNDTNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c12-11-13-5-9(15(17)18)10(14-11)19-8-3-1-2-7(4-8)6-16/h1-5,16H,6H2.
What are the key properties of [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol?
[3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol has a molecular weight of 281.66 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-5-nitropyrimidin-4-yl)oxyphenyl]methanol is sourced from PubChem (CID 114044249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).