1-(4,5-dimethyl-2-nitrophenyl)ethanone

C10H11NO3 — CID 18739842

IUPAC1-(4,5-dimethyl-2-nitrophenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO3/c1-6-4-9(8(3)12)10(11(13)14)5-7(6)2/h4-5H,1-3H3
InChIKeyJAEYYPPJJWLGST-UHFFFAOYSA-N
MW193.20 g/mol
LogP2.41
Rot. Bonds2

About 1-(4,5-dimethyl-2-nitrophenyl)ethanone

1-(4,5-dimethyl-2-nitrophenyl)ethanone (PubChem CID 18739842) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)ethanone
PubChem CID18739842
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO3/c1-6-4-9(8(3)12)10(11(13)14)5-7(6)2/h4-5H,1-3H3
InChIKeyJAEYYPPJJWLGST-UHFFFAOYSA-N
XLogP2.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 52.41
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

5-methyl-2,4-dinitrobenzoate
CID 3671899
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 177352251
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethanone?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethanone (CID 18739842) is 1-(4,5-dimethyl-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)ethanone is CC(=O)c1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)ethanone?
The InChIKey is JAEYYPPJJWLGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-6-4-9(8(3)12)10(11(13)14)5-7(6)2/h4-5H,1-3H3.
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)ethanone?
1-(4,5-dimethyl-2-nitrophenyl)ethanone has a molecular weight of 193.20 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)ethanone is sourced from PubChem (CID 18739842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).