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

C14H12ClNO3 — CID 54915213

IUPAC1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
SMILESCc1c(Oc2ccc(CCl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO3/c1-10-13(16(17)18)3-2-4-14(10)19-12-7-5-11(9-15)6-8-12/h2-8H,9H2,1H3
InChIKeyZHBWYGUPEBQAEC-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.43
Rot. Bonds4

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

1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene (PubChem CID 54915213) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
PubChem CID54915213
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
SMILESCc1c(Oc2ccc(CCl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClNO3/c1-10-13(16(17)18)3-2-4-14(10)19-12-7-5-11(9-15)6-8-12/h2-8H,9H2,1H3
InChIKeyZHBWYGUPEBQAEC-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-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
2-methyl-5-(2-methyl-3-nitrophenoxy)pyridine
CID 69456314
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
(1R)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125617
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
CID 63566433
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
1,2-bis[4-(chloromethyl)phenoxy]benzene
CID 54463677
(1S)-1-[5-(2-methyl-3-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 103939202
1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 80753064
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene?
The IUPAC name of 1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene (CID 54915213) is 1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene is Cc1c(Oc2ccc(CCl)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene?
The InChIKey is ZHBWYGUPEBQAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-10-13(16(17)18)3-2-4-14(10)19-12-7-5-11(9-15)6-8-12/h2-8H,9H2,1H3.
What are the key properties of 1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene?
1-[4-(chloromethyl)phenoxy]-2-methyl-3-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]-2-methyl-3-nitrobenzene is sourced from PubChem (CID 54915213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).