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

C14H12ClNO3 — CID 63566428

IUPAC2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc(CCl)cc1
InChIInChI=1S/C14H12ClNO3/c1-10-2-5-12(16(17)18)8-14(10)19-13-6-3-11(9-15)4-7-13/h2-8H,9H2,1H3
InChIKeyFWTHWLCPQVOROA-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.43
Rot. Bonds4

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

2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene (PubChem CID 63566428) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
PubChem CID63566428
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc(CCl)cc1
InChIInChI=1S/C14H12ClNO3/c1-10-2-5-12(16(17)18)8-14(10)19-13-6-3-11(9-15)4-7-13/h2-8H,9H2,1H3
InChIKeyFWTHWLCPQVOROA-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

N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031171
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
4-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 54915397
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine
CID 63370156
2-[2-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566430
1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 105406068
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene?
The IUPAC name of 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene (CID 63566428) is 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1Oc1ccc(CCl)cc1.
What is the InChIKey of 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene?
The InChIKey is FWTHWLCPQVOROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-10-2-5-12(16(17)18)8-14(10)19-13-6-3-11(9-15)4-7-13/h2-8H,9H2,1H3.
What are the key properties of 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene?
2-[4-(chloromethyl)phenoxy]-1-methyl-4-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 2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene is sourced from PubChem (CID 63566428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).