1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene

C13H9Cl2NO3 — CID 91550976

IUPAC1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene
SMILESCc1ccc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C13H9Cl2NO3/c1-8-2-7-11(14)13(12(8)15)19-10-5-3-9(4-6-10)16(17)18/h2-7H,1H3
InChIKeyJFLNVRURCAZJDX-UHFFFAOYSA-N
MW298.12 g/mol
LogP5.00
Rot. Bonds3

About 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene

1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene (PubChem CID 91550976) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene
PubChem CID91550976
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.12 g/mol
Exact Mass297.00
IUPAC Name1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene
SMILESCc1ccc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C13H9Cl2NO3/c1-8-2-7-11(14)13(12(8)15)19-10-5-3-9(4-6-10)16(17)18/h2-7H,1H3
InChIKeyJFLNVRURCAZJDX-UHFFFAOYSA-N
XLogP5.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.12
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene
CID 2797579
1-fluoro-3-methyl-2-(4-nitrophenoxy)benzene
CID 22137953
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
2,3-dichloro-1-methoxy-4-(4-nitrophenoxy)benzene
CID 13145675
2,4-dimethoxy-6-(4-nitrophenoxy)benzene-1,3,5-triol
CID 166787691
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene?
The IUPAC name of 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene (CID 91550976) is 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene.
What is the SMILES notation for 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene?
The canonical SMILES for 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene is Cc1ccc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene?
The InChIKey is JFLNVRURCAZJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c1-8-2-7-11(14)13(12(8)15)19-10-5-3-9(4-6-10)16(17)18/h2-7H,1H3.
What are the key properties of 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene?
1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene has a molecular weight of 298.12 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene is sourced from PubChem (CID 91550976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).