1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene

C13H9ClN2O5 — CID 9111258

IUPAC1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
SMILESCc1ccc(Cl)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O5/c1-8-2-4-10(14)13(6-8)21-12-5-3-9(15(17)18)7-11(12)16(19)20/h2-7H,1H3
InChIKeyOINGRSXELXBHSW-UHFFFAOYSA-N
MW308.68 g/mol
LogP4.26
Rot. Bonds4

About 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene

1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene (PubChem CID 9111258) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
PubChem CID9111258
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
SMILESCc1ccc(Cl)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O5/c1-8-2-4-10(14)13(6-8)21-12-5-3-9(15(17)18)7-11(12)16(19)20/h2-7H,1H3
InChIKeyOINGRSXELXBHSW-UHFFFAOYSA-N
XLogP4.26
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
CID 3091017
2-(2-chloro-5-methylphenoxy)-5-nitrobenzenesulfonamide
CID 4851626
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
2-(2-chloro-5-nitrophenoxy)-4-methylbenzoic acid
CID 63991598
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126221072
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
1-[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)methanimine
CID 126218076

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene?
The IUPAC name of 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene (CID 9111258) is 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene?
The canonical SMILES for 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene is Cc1ccc(Cl)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene?
The InChIKey is OINGRSXELXBHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c1-8-2-4-10(14)13(6-8)21-12-5-3-9(15(17)18)7-11(12)16(19)20/h2-7H,1H3.
What are the key properties of 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene?
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene has a molecular weight of 308.68 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene is sourced from PubChem (CID 9111258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).