4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile

C14H10ClN3O3 — CID 80631592

IUPAC4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
SMILESCc1cc(CCl)cnc1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O3/c1-9-4-11(6-15)8-17-14(9)21-13-3-2-10(7-16)5-12(13)18(19)20/h2-5,8H,6H2,1H3
InChIKeyIGVVFBNVZHXOSN-UHFFFAOYSA-N
MW303.71 g/mol
LogP3.70
Rot. Bonds4

About 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile

4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile (PubChem CID 80631592) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
PubChem CID80631592
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
SMILESCc1cc(CCl)cnc1Oc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O3/c1-9-4-11(6-15)8-17-14(9)21-13-3-2-10(7-16)5-12(13)18(19)20/h2-5,8H,6H2,1H3
InChIKeyIGVVFBNVZHXOSN-UHFFFAOYSA-N
XLogP3.70
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine
CID 80631960
2-(4-bromo-5-fluoro-2-nitrophenoxy)-5-(chloromethyl)-3-methylpyridine
CID 103483413
5-(bromomethyl)-2-(4-chloro-2-nitrophenoxy)-3-methylpyridine
CID 107086305
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 79081523
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
[6-(4-fluoro-2-nitrophenoxy)-5-methyl-3-pyridinyl]methanamine
CID 80633985
4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 63736434
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
5-(chloromethyl)-3-methyl-2-(3-nitrophenoxy)pyridine
CID 80627929
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile (CID 80631592) is 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile is Cc1cc(CCl)cnc1Oc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile?
The InChIKey is IGVVFBNVZHXOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c1-9-4-11(6-15)8-17-14(9)21-13-3-2-10(7-16)5-12(13)18(19)20/h2-5,8H,6H2,1H3.
What are the key properties of 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile?
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile has a molecular weight of 303.71 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile is sourced from PubChem (CID 80631592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).