nitromethane;1-phenylethanone

C9H11NO3 — CID 91277497

IUPACnitromethane;1-phenylethanone
SMILESCC(=O)c1ccccc1.C[N+](=O)[O-]
InChIInChI=1S/C8H8O.CH3NO2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h2-6H,1H3;1H3
InChIKeyKSKHMZZHCXOFRN-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.78
Rot. Bonds1

About nitromethane;1-phenylethanone

nitromethane;1-phenylethanone (PubChem CID 91277497) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is nitromethane;1-phenylethanone.

Molecular Properties

Compound Namenitromethane;1-phenylethanone
PubChem CID91277497
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namenitromethane;1-phenylethanone
SMILESCC(=O)c1ccccc1.C[N+](=O)[O-]
InChIInChI=1S/C8H8O.CH3NO2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h2-6H,1H3;1H3
InChIKeyKSKHMZZHCXOFRN-UHFFFAOYSA-N
XLogP1.78
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.78
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

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
CID 22025249
CID 22025249
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339

Frequently Asked Questions

What is the IUPAC name of nitromethane;1-phenylethanone?
The IUPAC name of nitromethane;1-phenylethanone (CID 91277497) is nitromethane;1-phenylethanone.
What is the SMILES notation for nitromethane;1-phenylethanone?
The canonical SMILES for nitromethane;1-phenylethanone is CC(=O)c1ccccc1.C[N+](=O)[O-].
What is the InChIKey of nitromethane;1-phenylethanone?
The InChIKey is KSKHMZZHCXOFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.CH3NO2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h2-6H,1H3;1H3.
What are the key properties of nitromethane;1-phenylethanone?
nitromethane;1-phenylethanone has a molecular weight of 181.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nitromethane;1-phenylethanone is sourced from PubChem (CID 91277497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).