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

C14H11Cl2NO3 — CID 81152391

IUPAC1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
SMILESCc1cccc(Oc2ccc(CCl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl2NO3/c1-9-3-2-4-13(14(9)17(18)19)20-12-6-5-10(8-15)7-11(12)16/h2-7H,8H2,1H3
InChIKeyKXSDFTBHLPUOIS-UHFFFAOYSA-N
MW312.15 g/mol
LogP5.09
Rot. Bonds4

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

1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene (PubChem CID 81152391) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
PubChem CID81152391
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
SMILESCc1cccc(Oc2ccc(CCl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H11Cl2NO3/c1-9-3-2-4-13(14(9)17(18)19)20-12-6-5-10(8-15)7-11(12)16/h2-7H,8H2,1H3
InChIKeyKXSDFTBHLPUOIS-UHFFFAOYSA-N
XLogP5.09
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.15
LogP ≤ 55.09
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

3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
CID 63090546
[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125464
N-methyl-1-[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125465
1-[5-chloro-2-(3-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 114856783
N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407168
1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 107500402
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
3,5-dichloro-6-(3-methyl-2-nitrophenoxy)pyridin-2-amine
CID 102760816
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
5-fluoro-2-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 61038190

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene (CID 81152391) is 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene is Cc1cccc(Oc2ccc(CCl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene?
The InChIKey is KXSDFTBHLPUOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-9-3-2-4-13(14(9)17(18)19)20-12-6-5-10(8-15)7-11(12)16/h2-7H,8H2,1H3.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene?
1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene has a molecular weight of 312.15 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene is sourced from PubChem (CID 81152391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).