1-(2-methyl-4-nitrophenyl)ethanone

C9H9NO3 — CID 13043891

IUPAC1-(2-methyl-4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H9NO3/c1-6-5-8(10(12)13)3-4-9(6)7(2)11/h3-5H,1-2H3
InChIKeyYNCIXVBGKCHARM-UHFFFAOYSA-N
MW179.17 g/mol
LogP2.11
Rot. Bonds2

About 1-(2-methyl-4-nitrophenyl)ethanone

1-(2-methyl-4-nitrophenyl)ethanone (PubChem CID 13043891) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)ethanone
PubChem CID13043891
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name1-(2-methyl-4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H9NO3/c1-6-5-8(10(12)13)3-4-9(6)7(2)11/h3-5H,1-2H3
InChIKeyYNCIXVBGKCHARM-UHFFFAOYSA-N
XLogP2.11
TPSA60.21 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 ≤ 52.11
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

(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
CID 62682941
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
(2-acetyl-5-methylphenyl) 4-nitrobenzoate
CID 776082
N-[3-[acetyl(methyl)amino]phenyl]-2-methyl-4-nitrobenzamide
CID 71985798
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
3-(methylamino)-2-(2-methyl-4-nitrophenyl)prop-2-enenitrile
CID 141199932
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)ethanone?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)ethanone (CID 13043891) is 1-(2-methyl-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)ethanone is CC(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)ethanone?
The InChIKey is YNCIXVBGKCHARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-5-8(10(12)13)3-4-9(6)7(2)11/h3-5H,1-2H3.
What are the key properties of 1-(2-methyl-4-nitrophenyl)ethanone?
1-(2-methyl-4-nitrophenyl)ethanone has a molecular weight of 179.17 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)ethanone is sourced from PubChem (CID 13043891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).