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

C14H12ClNO3 — CID 61312029

IUPAC1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
SMILESCc1ccc(Oc2ccc(CCl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClNO3/c1-10-2-7-14(13(8-10)16(17)18)19-12-5-3-11(9-15)4-6-12/h2-8H,9H2,1H3
InChIKeyIPDSAWOCDSZSNC-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.43
Rot. Bonds4

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

1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene (PubChem CID 61312029) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
PubChem CID61312029
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
SMILESCc1ccc(Oc2ccc(CCl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClNO3/c1-10-2-7-14(13(8-10)16(17)18)19-12-5-3-11(9-15)4-6-12/h2-8H,9H2,1H3
InChIKeyIPDSAWOCDSZSNC-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

1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
CID 63566433
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
3-methyl-5-[[4-(4-methyl-2-nitrophenoxy)phenoxy]methyl]-1,2,4-oxadiazole
CID 133389712
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[5-(4-methyl-2-nitrophenoxy)-2-pyridinyl]ethanol
CID 83124582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene?
The IUPAC name of 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene (CID 61312029) is 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene is Cc1ccc(Oc2ccc(CCl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene?
The InChIKey is IPDSAWOCDSZSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-10-2-7-14(13(8-10)16(17)18)19-12-5-3-11(9-15)4-6-12/h2-8H,9H2,1H3.
What are the key properties of 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene?
1-[4-(chloromethyl)phenoxy]-4-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 1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene is sourced from PubChem (CID 61312029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).