1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene

C14H12ClNO3 — CID 62129985

IUPAC1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
SMILESCc1cc(Oc2cccc([N+](=O)[O-])c2)ccc1CCl
InChIInChI=1S/C14H12ClNO3/c1-10-7-14(6-5-11(10)9-15)19-13-4-2-3-12(8-13)16(17)18/h2-8H,9H2,1H3
InChIKeyHSDJRHQMNXRLGO-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.43
Rot. Bonds4

About 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene

1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene (PubChem CID 62129985) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
PubChem CID62129985
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
SMILESCc1cc(Oc2cccc([N+](=O)[O-])c2)ccc1CCl
InChIInChI=1S/C14H12ClNO3/c1-10-7-14(6-5-11(10)9-15)19-13-4-2-3-12(8-13)16(17)18/h2-8H,9H2,1H3
InChIKeyHSDJRHQMNXRLGO-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

4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497
1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene
CID 63568400
5-(chloromethyl)-3-methyl-2-(3-nitrophenoxy)pyridine
CID 80627929
2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
CID 114057920
2-methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
N'-hydroxy-2-methyl-4-(3-nitrophenoxy)benzenecarboximidamide
CID 81272991
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575
1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
CID 10247796
3-methyl-5-(3-nitrophenoxy)pyridine
CID 23023073
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene?
The IUPAC name of 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene (CID 62129985) is 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene is Cc1cc(Oc2cccc([N+](=O)[O-])c2)ccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene?
The InChIKey is HSDJRHQMNXRLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-10-7-14(6-5-11(10)9-15)19-13-4-2-3-12(8-13)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene?
1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene 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-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene is sourced from PubChem (CID 62129985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).