2-(4-methyl-3-nitrophenyl)oxirane

C9H9NO3 — CID 22499237

IUPAC2-(4-methyl-3-nitrophenyl)oxirane
SMILESCc1ccc(C2CO2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3/c1-6-2-3-7(9-5-13-9)4-8(6)10(11)12/h2-4,9H,5H2,1H3
InChIKeyWGYDNDVZOWSMAY-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.97
Rot. Bonds2

About 2-(4-methyl-3-nitrophenyl)oxirane

2-(4-methyl-3-nitrophenyl)oxirane (PubChem CID 22499237) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)oxirane.

Molecular Properties

Compound Name2-(4-methyl-3-nitrophenyl)oxirane
PubChem CID22499237
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-(4-methyl-3-nitrophenyl)oxirane
SMILESCc1ccc(C2CO2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3/c1-6-2-3-7(9-5-13-9)4-8(6)10(11)12/h2-4,9H,5H2,1H3
InChIKeyWGYDNDVZOWSMAY-UHFFFAOYSA-N
XLogP1.97
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.97
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dimethylphenyl)oxirane
CID 40580634
(4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one
CID 171185750
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
(2R)-2-(4-methyl-3-nitrophenyl)piperazine
CID 171194425
1,4-dimethyl-2-nitrobenzene
CID 20849377
(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
CID 171193790
4-methyl-3-nitrophenol
CID 16271
1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
CID 122632001
(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 671609
3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117822
9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 2972968
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitrophenyl)oxirane?
The IUPAC name of 2-(4-methyl-3-nitrophenyl)oxirane (CID 22499237) is 2-(4-methyl-3-nitrophenyl)oxirane.
What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)oxirane?
The canonical SMILES for 2-(4-methyl-3-nitrophenyl)oxirane is Cc1ccc(C2CO2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-3-nitrophenyl)oxirane?
The InChIKey is WGYDNDVZOWSMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-2-3-7(9-5-13-9)4-8(6)10(11)12/h2-4,9H,5H2,1H3.
What are the key properties of 2-(4-methyl-3-nitrophenyl)oxirane?
2-(4-methyl-3-nitrophenyl)oxirane has a molecular weight of 179.17 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitrophenyl)oxirane is sourced from PubChem (CID 22499237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).