2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin

C19H13NO4 — CID 144942949

IUPAC2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
SMILESCc1ccc([N+](=O)[O-])c(-c2ccc3c(c2)Oc2ccccc2O3)c1
InChIInChI=1S/C19H13NO4/c1-12-6-8-15(20(21)22)14(10-12)13-7-9-18-19(11-13)24-17-5-3-2-4-16(17)23-18/h2-11H,1H3
InChIKeyROMFBWJHNRUTSE-UHFFFAOYSA-N
MW319.32 g/mol
LogP5.47
Rot. Bonds2

About 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin

2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin (PubChem CID 144942949) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin.

Molecular Properties

Compound Name2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
PubChem CID144942949
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
SMILESCc1ccc([N+](=O)[O-])c(-c2ccc3c(c2)Oc2ccccc2O3)c1
InChIInChI=1S/C19H13NO4/c1-12-6-8-15(20(21)22)14(10-12)13-7-9-18-19(11-13)24-17-5-3-2-4-16(17)23-18/h2-11H,1H3
InChIKeyROMFBWJHNRUTSE-UHFFFAOYSA-N
XLogP5.47
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.32
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin
CID 145442035
7-methyl-1,3-dinitrodibenzo-p-dioxin
CID 134912899
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
3-(4-methylphenyl)-4-nitrophenol
CID 45098062
2-[4-(5-methyl-2-nitrophenyl)phenyl]ethanamine
CID 82039501
2-chloro-3-nitrodibenzo-p-dioxin
CID 13308338
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
CID 101494239
5-(5-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 65461215
1-(5-methyl-2-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 86241033
3-chloro-1-nitrodibenzo-p-dioxin
CID 840340

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin?
The IUPAC name of 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin (CID 144942949) is 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin.
What is the SMILES notation for 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin?
The canonical SMILES for 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin is Cc1ccc([N+](=O)[O-])c(-c2ccc3c(c2)Oc2ccccc2O3)c1.
What is the InChIKey of 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin?
The InChIKey is ROMFBWJHNRUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c1-12-6-8-15(20(21)22)14(10-12)13-7-9-18-19(11-13)24-17-5-3-2-4-16(17)23-18/h2-11H,1H3.
What are the key properties of 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin?
2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin has a molecular weight of 319.32 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin is sourced from PubChem (CID 144942949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).