4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine

C13H11ClN2O3 — CID 79245156

IUPAC4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine
SMILESCc1ccc(OCc2cc(Cl)ccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN2O3/c1-9-2-3-13(12(6-9)16(17)18)19-8-11-7-10(14)4-5-15-11/h2-7H,8H2,1H3
InChIKeyKTHSAJYNRSYRED-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.53
Rot. Bonds4

About 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine

4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine (PubChem CID 79245156) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine.

Molecular Properties

Compound Name4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine
PubChem CID79245156
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine
SMILESCc1ccc(OCc2cc(Cl)ccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN2O3/c1-9-2-3-13(12(6-9)16(17)18)19-8-11-7-10(14)4-5-15-11/h2-7H,8H2,1H3
InChIKeyKTHSAJYNRSYRED-UHFFFAOYSA-N
XLogP3.53
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-chloro-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79251756
3-chloro-6-[(4-methyl-2-nitrophenoxy)methyl]pyridazine
CID 104514208
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 38931160
2-[(5-chloro-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79259598
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
1-[(4-chloro-2-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 64764424
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine?
The IUPAC name of 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine (CID 79245156) is 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine.
What is the SMILES notation for 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine?
The canonical SMILES for 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine is Cc1ccc(OCc2cc(Cl)ccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine?
The InChIKey is KTHSAJYNRSYRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-9-2-3-13(12(6-9)16(17)18)19-8-11-7-10(14)4-5-15-11/h2-7H,8H2,1H3.
What are the key properties of 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine?
4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine has a molecular weight of 278.69 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methyl-2-nitrophenoxy)methyl]pyridine is sourced from PubChem (CID 79245156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).