1-(2-methylphenyl)-2-nitroethanone

C9H9NO3 — CID 2752939

IUPAC1-(2-methylphenyl)-2-nitroethanone
SMILESCc1ccccc1C(=O)C[N+](=O)[O-]
InChIInChI=1S/C9H9NO3/c1-7-4-2-3-5-8(7)9(11)6-10(12)13/h2-5H,6H2,1H3
InChIKeyNKODEAVBLQJJIZ-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.45
Rot. Bonds3

About 1-(2-methylphenyl)-2-nitroethanone

1-(2-methylphenyl)-2-nitroethanone (PubChem CID 2752939) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-nitroethanone.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-nitroethanone
PubChem CID2752939
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name1-(2-methylphenyl)-2-nitroethanone
SMILESCc1ccccc1C(=O)C[N+](=O)[O-]
InChIInChI=1S/C9H9NO3/c1-7-4-2-3-5-8(7)9(11)6-10(12)13/h2-5H,6H2,1H3
InChIKeyNKODEAVBLQJJIZ-UHFFFAOYSA-N
XLogP1.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-nitroethanone?
The IUPAC name of 1-(2-methylphenyl)-2-nitroethanone (CID 2752939) is 1-(2-methylphenyl)-2-nitroethanone.
What is the SMILES notation for 1-(2-methylphenyl)-2-nitroethanone?
The canonical SMILES for 1-(2-methylphenyl)-2-nitroethanone is Cc1ccccc1C(=O)C[N+](=O)[O-].
What is the InChIKey of 1-(2-methylphenyl)-2-nitroethanone?
The InChIKey is NKODEAVBLQJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-7-4-2-3-5-8(7)9(11)6-10(12)13/h2-5H,6H2,1H3.
What are the key properties of 1-(2-methylphenyl)-2-nitroethanone?
1-(2-methylphenyl)-2-nitroethanone has a molecular weight of 179.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-nitroethanone is sourced from PubChem (CID 2752939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).