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

C14H12ClNO3 — CID 63567497

IUPAC4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
SMILESCc1cc(CCl)ccc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClNO3/c1-10-7-11(9-15)5-6-14(10)19-13-4-2-3-12(8-13)16(17)18/h2-8H,9H2,1H3
InChIKeyOKDZVZKHWWMFAG-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.43
Rot. Bonds4

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

4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene (PubChem CID 63567497) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
PubChem CID63567497
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
SMILESCc1cc(CCl)ccc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClNO3/c1-10-7-11(9-15)5-6-14(10)19-13-4-2-3-12(8-13)16(17)18/h2-8H,9H2,1H3
InChIKeyOKDZVZKHWWMFAG-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

5-(chloromethyl)-3-methyl-2-(3-nitrophenoxy)pyridine
CID 80627929
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
CID 62129985
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 107500402
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
1-(chloromethyl)-3-(2-methylphenoxy)benzene
CID 112594476
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
[5-methyl-6-(3-nitrophenoxy)-3-pyridinyl]methanol
CID 80629220
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene?
The IUPAC name of 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene (CID 63567497) is 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene.
What is the SMILES notation for 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene?
The canonical SMILES for 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene is Cc1cc(CCl)ccc1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene?
The InChIKey is OKDZVZKHWWMFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-10-7-11(9-15)5-6-14(10)19-13-4-2-3-12(8-13)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene?
4-(chloromethyl)-2-methyl-1-(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 4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene is sourced from PubChem (CID 63567497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).