1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene

C16H16ClNO3 — CID 63568400

IUPAC1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc(Oc2cc(C)c([N+](=O)[O-])cc2C)ccc1CCl
InChIInChI=1S/C16H16ClNO3/c1-10-6-14(5-4-13(10)9-17)21-16-8-11(2)15(18(19)20)7-12(16)3/h4-8H,9H2,1-3H3
InChIKeyAKLFOMWIHCIJPU-UHFFFAOYSA-N
MW305.76 g/mol
LogP5.05
Rot. Bonds4

About 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene

1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene (PubChem CID 63568400) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene
PubChem CID63568400
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc(Oc2cc(C)c([N+](=O)[O-])cc2C)ccc1CCl
InChIInChI=1S/C16H16ClNO3/c1-10-6-14(5-4-13(10)9-17)21-16-8-11(2)15(18(19)20)7-12(16)3/h4-8H,9H2,1-3H3
InChIKeyAKLFOMWIHCIJPU-UHFFFAOYSA-N
XLogP5.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.76
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
CID 62129985
1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene
CID 23434361
4-tert-butyl-1-[4-(chloromethyl)-3-methylphenoxy]-2-methylbenzene
CID 63567670
1-[4-(5-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62303997
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
CID 114417123
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
[4-(5-fluoro-2-nitrophenoxy)-2-methylphenyl]methanol
CID 62134721
[4-(2,5-dimethyl-4-nitrophenoxy)-3-methylphenyl]methanol
CID 63184821
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61031660
2,4-dichloro-6-(2,5-dimethyl-4-nitrophenoxy)-1,3,5-triazine
CID 63180759

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene?
The IUPAC name of 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene (CID 63568400) is 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene.
What is the SMILES notation for 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene?
The canonical SMILES for 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene is Cc1cc(Oc2cc(C)c([N+](=O)[O-])cc2C)ccc1CCl.
What is the InChIKey of 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene?
The InChIKey is AKLFOMWIHCIJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10-6-14(5-4-13(10)9-17)21-16-8-11(2)15(18(19)20)7-12(16)3/h4-8H,9H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene?
1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene has a molecular weight of 305.76 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene is sourced from PubChem (CID 63568400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).