4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene

C14H12ClNO3 — CID 114252508

IUPAC4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
SMILESCc1ccc(Oc2cccc(CCl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO3/c1-10-5-6-13(8-14(10)16(17)18)19-12-4-2-3-11(7-12)9-15/h2-8H,9H2,1H3
InChIKeyYXVJGHUWRKKOON-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.43
Rot. Bonds4

About 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene

4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene (PubChem CID 114252508) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene.

Molecular Properties

Compound Name4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
PubChem CID114252508
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
SMILESCc1ccc(Oc2cccc(CCl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO3/c1-10-5-6-13(8-14(10)16(17)18)19-12-4-2-3-11(7-12)9-15/h2-8H,9H2,1H3
InChIKeyYXVJGHUWRKKOON-UHFFFAOYSA-N
XLogP4.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 54.43
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

3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene
CID 112594517
2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
CID 114057920
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine
CID 63941348
1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
CID 62129985
5-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 70086748
1-(chloromethyl)-3-(3-methoxyphenoxy)benzene
CID 19421777
2,4-dichloro-6-(4-methyl-3-nitrophenoxy)-1,3,5-triazine
CID 114252491

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene?
The IUPAC name of 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene (CID 114252508) is 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene.
What is the SMILES notation for 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene?
The canonical SMILES for 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene is Cc1ccc(Oc2cccc(CCl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene?
The InChIKey is YXVJGHUWRKKOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-10-5-6-13(8-14(10)16(17)18)19-12-4-2-3-11(7-12)9-15/h2-8H,9H2,1H3.
What are the key properties of 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene?
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene has a molecular weight of 277.71 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene is sourced from PubChem (CID 114252508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).