2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene

C14H11Cl2NO3 — CID 2797579

IUPAC2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene
SMILESCc1cc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c(C)c1Cl
InChIInChI=1S/C14H11Cl2NO3/c1-8-7-12(14(16)9(2)13(8)15)20-11-5-3-10(4-6-11)17(18)19/h3-7H,1-2H3
InChIKeyHDCLVGDBPIPIEF-UHFFFAOYSA-N
MW312.15 g/mol
LogP5.31
Rot. Bonds3

About 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene

2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene (PubChem CID 2797579) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene
PubChem CID2797579
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene
SMILESCc1cc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c(C)c1Cl
InChIInChI=1S/C14H11Cl2NO3/c1-8-7-12(14(16)9(2)13(8)15)20-11-5-3-10(4-6-11)17(18)19/h3-7H,1-2H3
InChIKeyHDCLVGDBPIPIEF-UHFFFAOYSA-N
XLogP5.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.15
LogP ≤ 55.31
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

1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
2,3-dichloro-1-methoxy-4-(4-nitrophenoxy)benzene
CID 13145675
1,3-dichloro-4-methyl-2-(4-nitrophenoxy)benzene
CID 91550976
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene?
The IUPAC name of 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene (CID 2797579) is 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene.
What is the SMILES notation for 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene?
The canonical SMILES for 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene is Cc1cc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c(C)c1Cl.
What is the InChIKey of 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene?
The InChIKey is HDCLVGDBPIPIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-8-7-12(14(16)9(2)13(8)15)20-11-5-3-10(4-6-11)17(18)19/h3-7H,1-2H3.
What are the key properties of 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene?
2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene has a molecular weight of 312.15 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene is sourced from PubChem (CID 2797579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).