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

C15H14ClNO3 — CID 63566433

IUPAC2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
SMILESCc1cc(C)c(Oc2ccc(CCl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14ClNO3/c1-10-7-11(2)15(14(8-10)17(18)19)20-13-5-3-12(9-16)4-6-13/h3-8H,9H2,1-2H3
InChIKeyZNQITVAWFFFMKU-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.74
Rot. Bonds4

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

2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene (PubChem CID 63566433) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
PubChem CID63566433
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
SMILESCc1cc(C)c(Oc2ccc(CCl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14ClNO3/c1-10-7-11(2)15(14(8-10)17(18)19)20-13-5-3-12(9-16)4-6-13/h3-8H,9H2,1-2H3
InChIKeyZNQITVAWFFFMKU-UHFFFAOYSA-N
XLogP4.74
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.74
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

2-[4-(chloromethyl)phenoxy]-1,3,5-trimethylbenzene
CID 82090358
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
[4-(2,4-dimethyl-6-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124219
2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile
CID 62948840
5-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carboxylic acid
CID 115491121
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
CID 107088286
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504
2-chloro-5-[(2,4-dimethyl-6-nitrophenoxy)methyl]pyridine
CID 60727704
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene?
The IUPAC name of 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene (CID 63566433) is 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene.
What is the SMILES notation for 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene?
The canonical SMILES for 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene is Cc1cc(C)c(Oc2ccc(CCl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene?
The InChIKey is ZNQITVAWFFFMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-10-7-11(2)15(14(8-10)17(18)19)20-13-5-3-12(9-16)4-6-13/h3-8H,9H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene?
2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene has a molecular weight of 291.73 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene is sourced from PubChem (CID 63566433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).